#------------------------------------------------------------------------------
#$Date: 2024-08-24 05:20:25 +0300 (Sat, 24 Aug 2024) $
#$Revision: 294214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312592.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_2312592
loop_
_publ_author_name
'Guimaraes, Samuel P.'
'Dos Santos, Leonardo H. R.'
'Rodrigues, Bernardo L.'
_publ_section_title
;
Coordination structure and intermolecular interactions in copper(II)
acetate complexes with 1,10-phenanthroline and 2,2'-bipyridine.
;
_journal_coeditor_code ZO3050
_journal_issue 9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624007617
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C10 H8 N2) (C12 H8 N2)] (C2 H3 O2), 6H2 O1'
_chemical_formula_moiety 'C24 H19 Cu N4 O2 +, C2 H3 O2 -, 6(H2 O1)'
_chemical_formula_sum 'C26 H34 Cu N4 O10'
_chemical_formula_weight 626.12
_chemical_name_systematic
'(Acetato-\kO)(2,2'-bipyridine-\k^2^N,N')(1,10-phenanthroline-\k^2^N,N')copper(II) acetate hexahydrate'
_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
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 69.1660(10)
_cell_angle_beta 77.6890(10)
_cell_angle_gamma 88.5720(10)
_cell_formula_units_Z 2
_cell_length_a 8.17780(10)
_cell_length_b 12.33230(10)
_cell_length_c 15.9879(2)
_cell_measurement_reflns_used 33446
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 78.5830
_cell_measurement_theta_min 2.9690
_cell_volume 1470.03(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0399
_diffrn_reflns_av_unetI/netI 0.0172
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 57004
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 79.478
_diffrn_reflns_theta_min 3.031
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.573
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.75791
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour Blue
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_description Prism
_exptl_crystal_F_000 654
_exptl_crystal_size_max 0.291
_exptl_crystal_size_mid 0.132
_exptl_crystal_size_min 0.073
_refine_diff_density_max 0.530
_refine_diff_density_min -0.517
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.857
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 378
_refine_ls_number_reflns 6248
_refine_ls_number_restraints 20
_refine_ls_restrained_S_all 1.116
_refine_ls_R_factor_all 0.0425
_refine_ls_R_factor_gt 0.0403
_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^)+(0.1175P)^2^+0.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1320
_refine_ls_wR_factor_ref 0.1353
_reflns_number_gt 5734
_reflns_number_total 6248
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3050sup1.cif
_cod_data_source_block I
_cod_database_code 2312592
_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_hkl_file
;
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0 0 0 0.00 0.00 0
TITL exp_81_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 8.177774 12.332264 15.987911 69.1657 77.6892 88.5720
ZERR 2.00 0.000084 0.000121 0.000170 0.0009 0.0009 0.0008
LATT 1
SFAC C H N O Cu
UNIT 52.00 46.00 8.00 8.00 2.00
REM CrysAlisPro recorded range (K): Min=298.9; max=299.0; aver:299.0
TEMP 26
TREF
HKLF 4
END
;
_shelx_hkl_checksum 10591
_shelx_res_file
;
TITL
shelx.res
created by SHELXL-2018/3 at 12:28:31 on 12-Aug-2024
CELL 1.54184 8.1778 12.3323 15.9879 69.166 77.689 88.572
ZERR 2.00 0.0001 0.0001 0.0002 0.001 0.001 0.001
LATT 1
SFAC C 2.31000 20.84400 1.02000 10.20800 1.58900 0.56900 =
0.86500 51.65100 0.21600 0.018 0.009 89.900 0.770 12.011
SFAC H 0.49300 10.51100 0.32300 26.12600 0.14000 3.14200 =
0.04100 57.80000 0.00300 0.000 0.000 0.660 0.320 1.008
SFAC CU 13.33800 3.58300 7.16800 0.24700 5.61600 11.39700 =
1.67300 64.81300 1.19100 -1.965 0.589 5470.000 1.280 63.546
SFAC N 12.21300 0.00600 3.13200 9.89300 2.01300 28.99800 =
1.16600 0.58300 -11.52900 0.031 0.018 173.000 0.700 14.007
SFAC O 3.04900 13.27700 2.28700 5.70100 1.54600 0.32400 =
0.86700 32.90900 0.25100 0.049 0.032 304.000 0.660 15.999
UNIT 52 68 2 8 20
MERG 2
HTAB C13 N3
EQIV $1 x+1, y+1, z
HTAB C13 O8_$1
EQIV $2 -x+1, -y+2, -z
HTAB C19 O1_$2
HTAB C16 O1_$2
HTAB C22 O2
EQIV $3 x+1, y, z
HTAB C22 O7_$3
HTAB O5 O2
EQIV $4 -x, -y+1, -z+1
HTAB O5 O6_$4
HTAB O7 O4
EQIV $5 -x-1, -y+1, -z+1
HTAB O7 O6_$5
HTAB O6 O4
HTAB O10 O8_$3
HTAB O10 O9A
HTAB O8 O3
HTAB O8 O7
HTAB C13 N3
HTAB C13 O8_$1
HTAB C19 O1_$2
HTAB C16 O1_$2
HTAB C22 O2
HTAB C22 O7_$3
HTAB O5 O2
HTAB O5 O6_$4
HTAB O7 O4
HTAB O7 O6_$5
HTAB O6 O4
HTAB O10 O8_$3
HTAB O10 O9A
HTAB O8 O3
HTAB O8 O7
HTAB O6 O5
DFIX 0.850 0.020 H7B O7 H7B H7A
DANG 1.340 0.040 H7B O7 H7B H7A
DFIX 0.850 0.020 H8A O8 H8A H8B
DANG 1.340 0.040 H8A O8 H8A H8B
DFIX 0.850 0.020 H6A O6 H6A H6B
DANG 1.340 0.040 H6A O6 H6A H6B
DFIX 0.850 0.020 H9A O9A H9A H9B
DANG 1.340 0.040 H9A O9A H9A H9B
DFIX 0.850 0.020 H10B O10 H10B H10A
DANG 1.340 0.040 H10B O10 H10B H10A
MPLA CU N2 N1 C18 C17 C13 C19 C16 C14 C20 C22 C15 C21
MPLA CU N3 N4 C9 C4 C10 C1 C8 C12 C5 C11 C3 C2 C6 C7
MPLA 4 C23 C24 O1 O2 CU
MPLA 12 N2 N1 C18 C17 C13 C19 C16 C14 C20 C22 C15 C21 O2 CU
MPLA 14 N3 N4 C9 C4 C10 C1 C8 C12 C5 C11 C3 C2 C6 C7 O2 CU
MPLA 4 C23 C24 O1 O2 CU
MPLA N1 C13 C14 C15 C16 C17
MPLA N2 C18 C19 C20 C21 C22
RTAB Psi Cu O1
RTAB Alfa O1 O2
RTAB Ksi O1 CU O2
HTAB C13 N3
HTAB C13 O8_$1
HTAB C19 O1_$2
HTAB C16 O1_$2
HTAB C22 O2
HTAB C22 O7_$3
HTAB O5 O2
HTAB O5 O6_$4
HTAB O7 O4
HTAB O7 O6_$5
HTAB O6 O4
HTAB O10 O8_$3
HTAB O10 O9A
HTAB O8 O3
HTAB O8 O7
HTAB O6 O5
MPLA CU N2 N3 N4 C9 C4 C10 C1 C8 C12 C5 C20 C11 C3 C2 C6 C7
MPLA CU N2 N3 O2 N1 C18 C17 C13 C19 C16 C14 C20 C22 C15 C3 C21
FMAP 2
PLAN 15
ACTA
BOND
BOND $H
L.S. 10
WGHT 0.117500 0.377800
FVAR 5.34173
CU 3 0.346199 0.959127 0.234354 11.00000 0.04657 0.04038 =
0.04396 -0.01366 -0.00701 0.00148
N2 4 0.457176 0.864699 0.161644 11.00000 0.05220 0.04018 =
0.04808 -0.01527 -0.01081 0.00227
N3 4 0.239218 1.070709 0.293904 11.00000 0.05072 0.04364 =
0.04770 -0.01373 -0.00840 0.00514
O2 5 0.132535 0.861983 0.280361 11.00000 0.04717 0.05303 =
0.05226 -0.01138 -0.01088 -0.00061
N1 4 0.544616 1.069219 0.154408 11.00000 0.04842 0.04249 =
0.04982 -0.01653 -0.00978 0.00048
C18 1 0.590307 0.917687 0.094306 11.00000 0.05047 0.04204 =
0.04152 -0.01224 -0.01424 0.00515
N4 4 0.397979 0.879979 0.374786 11.00000 0.04235 0.04729 =
0.05104 -0.01134 -0.01185 0.00019
C17 1 0.640684 1.033921 0.090736 11.00000 0.04744 0.04269 =
0.04429 -0.01144 -0.01270 0.00388
O5 5 0.051431 0.674974 0.450961 11.00000 0.07692 0.06375 =
0.06800 -0.01554 -0.00944 0.00081
C23 1 0.033692 0.903105 0.226381 11.00000 0.05396 0.05617 =
0.04731 -0.01761 -0.00970 0.00544
O1 5 0.075948 0.986421 0.153793 11.00000 0.08436 0.07847 =
0.05149 -0.00460 -0.01170 0.00134
C9 1 0.325738 0.941194 0.426822 11.00000 0.04148 0.05269 =
0.04612 -0.01307 -0.00986 -0.00573
C4 1 0.245037 1.045001 0.382912 11.00000 0.04344 0.04959 =
0.04822 -0.01890 -0.00459 -0.00440
C10 1 0.464948 0.781114 0.415481 11.00000 0.04918 0.05063 =
0.07145 -0.01085 -0.01730 0.00451
AFIX 43
H10 2 0.514291 0.737917 0.380476 11.00000 -1.20000
AFIX 0
C13 1 0.585432 1.171254 0.159403 11.00000 0.06046 0.05036 =
0.07267 -0.02862 -0.00800 -0.00414
AFIX 43
H13 2 0.518725 1.195910 0.203391 11.00000 -1.20000
AFIX 0
C1 1 0.158815 1.163306 0.253069 11.00000 0.06672 0.04825 =
0.05988 -0.01479 -0.01277 0.01114
AFIX 43
H1 2 0.153681 1.180350 0.192186 11.00000 -1.20000
AFIX 0
C19 1 0.673929 0.864400 0.036313 11.00000 0.06904 0.05527 =
0.04836 -0.01862 -0.00755 0.00701
AFIX 43
H19 2 0.765168 0.902394 -0.010399 11.00000 -1.20000
AFIX 0
C8 1 0.323109 0.906995 0.521055 11.00000 0.05387 0.07243 =
0.04779 -0.01390 -0.01233 -0.01103
C16 1 0.779646 1.099968 0.029523 11.00000 0.05434 0.05826 =
0.05944 -0.01636 -0.00350 -0.00049
AFIX 43
H16 2 0.843804 1.074380 -0.014606 11.00000 -1.20000
AFIX 0
C12 1 0.395521 0.802522 0.561014 11.00000 0.06953 0.08323 =
0.05713 -0.00426 -0.02355 -0.00503
AFIX 43
H12 2 0.396757 0.776244 0.623070 11.00000 -1.20000
AFIX 0
C5 1 0.170354 1.113536 0.432624 11.00000 0.05258 0.06232 =
0.06389 -0.03189 -0.00292 -0.00450
C14 1 0.723719 1.240708 0.101061 11.00000 0.06929 0.05563 =
0.09694 -0.03125 -0.00875 -0.01215
AFIX 43
H14 2 0.750491 1.310618 0.106160 11.00000 -1.20000
AFIX 0
C20 1 0.619043 0.752644 0.049098 11.00000 0.09333 0.05789 =
0.06309 -0.03213 -0.01276 0.01200
AFIX 43
H20 2 0.673357 0.714943 0.010786 11.00000 -1.20000
AFIX 0
C11 1 0.463752 0.739722 0.509364 11.00000 0.06257 0.06652 =
0.07665 0.00278 -0.02826 0.00317
AFIX 43
H11 2 0.509676 0.669359 0.536069 11.00000 -1.20000
AFIX 0
C22 1 0.405746 0.756990 0.173755 11.00000 0.06891 0.04308 =
0.06693 -0.02009 -0.00637 -0.00319
AFIX 43
H22 2 0.314238 0.720331 0.220787 11.00000 -1.20000
AFIX 0
C15 1 0.821120 1.204600 0.035283 11.00000 0.05926 0.06214 =
0.08550 -0.01769 0.00054 -0.01487
AFIX 43
H15 2 0.914119 1.250322 -0.004956 11.00000 -1.20000
AFIX 0
C3 1 0.089834 1.211142 0.387357 11.00000 0.06558 0.06053 =
0.08444 -0.03959 -0.00363 0.00578
AFIX 43
H3 2 0.041406 1.259560 0.417896 11.00000 -1.20000
AFIX 0
C24 1 -0.139624 0.846739 0.256002 11.00000 0.05570 0.08240 =
0.07776 -0.01996 -0.02496 0.00351
AFIX 137
H24A 2 -0.220099 0.903276 0.261271 11.00000 -1.50000
H24B 2 -0.150728 0.784829 0.314326 11.00000 -1.50000
H24C 2 -0.159090 0.815998 0.211389 11.00000 -1.50000
AFIX 0
C21 1 0.485118 0.698681 0.118144 11.00000 0.09247 0.04549 =
0.07970 -0.02908 -0.01388 0.00166
AFIX 43
H21 2 0.447652 0.623739 0.127722 11.00000 -1.20000
AFIX 0
C2 1 0.082533 1.235179 0.297981 11.00000 0.07058 0.04887 =
0.08542 -0.02218 -0.01091 0.01402
AFIX 43
H2 2 0.027068 1.298981 0.267617 11.00000 -1.20000
AFIX 0
C6 1 0.175023 1.076832 0.528514 11.00000 0.07513 0.08596 =
0.06815 -0.04207 -0.00556 -0.00588
AFIX 43
H6 2 0.126827 1.121592 0.562425 11.00000 -1.20000
AFIX 0
C7 1 0.248209 0.978607 0.569735 11.00000 0.07669 0.10147 =
0.05369 -0.03101 -0.01205 -0.01161
AFIX 43
H7 2 0.249623 0.957304 0.631515 11.00000 -1.20000
AFIX 0
O8 5 -0.515605 0.375133 0.238322 11.00000 0.07280 0.07623 =
0.07617 -0.03292 -0.02219 -0.00213
O7 5 -0.624312 0.518495 0.339443 11.00000 0.07266 0.10677 =
0.07384 -0.02567 -0.01674 0.01312
O6 5 -0.222748 0.528674 0.478389 11.00000 0.07433 0.10041 =
0.07090 -0.02343 -0.00772 -0.01300
O10 5 10.375730 10.433990 10.074441 11.00000 0.08338 0.12741 =
0.08195 -0.04041 -0.03292 0.01387
O4 5 -0.284782 0.541563 0.316655 11.00000 0.06654 0.12212 =
0.09710 -0.05020 -0.01547 -0.00537
O3 5 -0.196731 0.460153 0.213643 11.00000 0.06635 0.13112 =
0.10744 -0.06379 -0.01025 -0.01252
C26 1 -0.172264 0.516629 0.260408 11.00000 0.06175 0.07548 =
0.09326 -0.02662 -0.01776 -0.00374
C25 1 0.007474 0.556045 0.251051 11.00000 0.06374 0.11194 =
0.17643 -0.07992 -0.01887 -0.00418
AFIX 137
H25A 2 0.075076 0.553983 0.194683 11.00000 -1.50000
H25B 2 0.050335 0.505142 0.301722 11.00000 -1.50000
H25C 2 0.010557 0.633911 0.250838 11.00000 -1.50000
AFIX 0
PART 1
O9A 5 0.056883 0.462535 0.066836 10.50000 0.12251 0.29538 =
0.17136 0.05472 -0.06375 -0.05156
PART 2
O9B 5 0.040660 0.416995 0.081452 10.50000 0.06186 0.12018 =
0.05413 -0.02783 -0.01036 -0.01816
PART 0
H5A 2 10.073210 10.724010 10.397330 11.00000 10.07600
H5B 2 10.119580 10.623816 10.461950 11.00000 10.07600
H7A 2 9.475760 10.538898 10.337830 11.00000 10.07600
H7B 2 9.342310 10.500628 10.397297 11.00000 10.07600
H6B 2 9.749228 10.534204 10.428521 11.00000 10.07600
H10A 2 10.404387 10.421950 10.123878 11.00000 10.07600
H10B 2 10.276061 10.433187 10.066881 11.00000 10.07600
H8B 2 9.583050 10.403172 10.228354 11.00000 10.07600
H8A 2 9.432443 10.408504 10.273704 11.00000 10.07600
H6A 2 9.852221 10.582788 10.463609 11.00000 10.07600
H9A 2 9.972822 10.407022 10.051894 11.00000 10.07600
H9B 2 10.009130 10.421885 10.132586 11.00000 10.07600
HKLF 4
REM
REM wR2 = 0.1353, GooF = S = 0.857, Restrained GooF = 1.116 for all data
REM R1 = 0.0403 for 5734 Fo > 4sig(Fo) and 0.0425 for all 6248 data
REM 378 parameters refined using 20 restraints
END
WGHT 0.0796 0.3132
REM Highest difference peak 0.530, deepest hole -0.517, 1-sigma level 0.050
Q1 1 0.1265 0.4263 -0.0143 11.00000 0.05 0.53
Q2 1 -0.2493 0.6168 0.4541 11.00000 0.05 0.37
Q3 1 -0.2162 0.5400 0.1865 11.00000 0.05 0.32
Q4 1 0.0666 0.5223 0.0645 11.00000 0.05 0.29
Q5 1 0.4581 0.9657 0.2436 11.00000 0.05 0.27
Q6 1 0.4382 0.4422 0.0544 11.00000 0.05 0.27
Q7 1 0.2843 0.9996 0.4051 11.00000 0.05 0.23
Q8 1 -0.0180 1.0148 0.2001 11.00000 0.05 0.23
Q9 1 0.3466 0.4957 0.0773 11.00000 0.05 0.23
Q10 1 0.8085 0.9283 -0.0137 11.00000 0.05 0.23
Q11 1 0.4445 1.0548 0.1666 11.00000 0.05 0.23
Q12 1 0.5546 1.0944 0.1584 11.00000 0.05 0.22
Q13 1 -0.0580 0.5109 0.1657 11.00000 0.05 0.22
Q14 1 0.6250 0.9757 0.0919 11.00000 0.05 0.22
Q15 1 0.4321 0.8830 0.1886 11.00000 0.05 0.21
;
_shelx_res_checksum 73225
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
Cu Cu 0.34620(3) 0.95913(2) 0.23435(2) 0.04449(11) Uani d 1 . .
N N2 0.45718(19) 0.86470(12) 0.16164(10) 0.0470(3) Uani d 1 . .
N N3 0.23922(19) 1.07071(13) 0.29390(10) 0.0485(3) Uani d 1 . .
O O2 0.13253(16) 0.86198(11) 0.28036(9) 0.0529(3) Uani d 1 . .
N N1 0.54462(19) 1.06922(13) 0.15441(10) 0.0470(3) Uani d 1 . .
C C18 0.5903(2) 0.91769(14) 0.09431(11) 0.0448(3) Uani d 1 . .
N N4 0.39798(18) 0.87998(13) 0.37479(10) 0.0483(3) Uani d 1 . .
C C17 0.6407(2) 1.03392(14) 0.09074(11) 0.0456(3) Uani d 1 . .
O O5 0.0514(2) 0.67497(14) 0.45096(11) 0.0728(4) Uani d 1 . .
C C23 0.0337(2) 0.90311(17) 0.22638(12) 0.0530(4) Uani d 1 . .
O O1 0.0759(2) 0.98642(16) 0.15379(11) 0.0771(5) Uani d 1 . .
C C9 0.3257(2) 0.94119(16) 0.42682(12) 0.0479(4) Uani d 1 . .
C C4 0.2450(2) 1.04500(16) 0.38291(12) 0.0474(4) Uani d 1 . .
C C10 0.4649(3) 0.78111(18) 0.41548(16) 0.0595(5) Uani d 1 . .
H H10 0.514291 0.737917 0.380476 0.071 Uiso calc 1 . .
C C13 0.5854(3) 1.17125(17) 0.15940(16) 0.0603(5) Uani d 1 . .
H H13 0.518725 1.195910 0.203391 0.072 Uiso calc 1 . .
C C1 0.1588(3) 1.16331(17) 0.25307(15) 0.0599(5) Uani d 1 . .
H H1 0.153681 1.180350 0.192186 0.072 Uiso calc 1 . .
C C19 0.6739(3) 0.86440(18) 0.03631(13) 0.0585(4) Uani d 1 . .
H H19 0.765168 0.902394 -0.010399 0.070 Uiso calc 1 . .
C C8 0.3231(3) 0.9070(2) 0.52105(13) 0.0597(5) Uani d 1 . .
C C16 0.7796(3) 1.09997(18) 0.02952(15) 0.0600(5) Uani d 1 . .
H H16 0.843804 1.074380 -0.014606 0.072 Uiso calc 1 . .
C C12 0.3955(3) 0.8025(2) 0.56101(16) 0.0741(6) Uani d 1 . .
H H12 0.396757 0.776244 0.623070 0.089 Uiso calc 1 . .
C C5 0.1704(3) 1.11354(19) 0.43262(15) 0.0584(4) Uani d 1 . .
C C14 0.7237(3) 1.2407(2) 0.1011(2) 0.0741(6) Uani d 1 . .
H H14 0.750491 1.310618 0.106160 0.089 Uiso calc 1 . .
C C20 0.6190(3) 0.7526(2) 0.04910(16) 0.0694(6) Uani d 1 . .
H H20 0.673357 0.714943 0.010786 0.083 Uiso calc 1 . .
C C11 0.4638(3) 0.7397(2) 0.50936(18) 0.0744(7) Uani d 1 . .
H H11 0.509676 0.669359 0.536069 0.089 Uiso calc 1 . .
C C22 0.4057(3) 0.75699(17) 0.17375(15) 0.0608(5) Uani d 1 . .
H H22 0.314238 0.720331 0.220787 0.073 Uiso calc 1 . .
C C15 0.8211(3) 1.2046(2) 0.03528(19) 0.0737(6) Uani d 1 . .
H H15 0.914119 1.250322 -0.004956 0.088 Uiso calc 1 . .
C C3 0.0898(3) 1.2111(2) 0.38736(18) 0.0685(6) Uani d 1 . .
H H3 0.041406 1.259560 0.417896 0.082 Uiso calc 1 . .
C C24 -0.1396(3) 0.8467(2) 0.25600(18) 0.0727(6) Uani d 1 . .
H H24A -0.220099 0.903276 0.261271 0.109 Uiso calc 1 . .
H H24B -0.150728 0.784829 0.314326 0.109 Uiso calc 1 . .
H H24C -0.159090 0.815998 0.211389 0.109 Uiso calc 1 . .
C C21 0.4851(3) 0.69868(18) 0.11814(17) 0.0715(6) Uani d 1 . .
H H21 0.447652 0.623739 0.127722 0.086 Uiso calc 1 . .
C C2 0.0825(3) 1.23518(19) 0.29798(18) 0.0700(6) Uani d 1 . .
H H2 0.027068 1.298981 0.267617 0.084 Uiso calc 1 . .
C C6 0.1750(3) 1.0768(2) 0.52851(17) 0.0738(6) Uani d 1 . .
H H6 0.126827 1.121592 0.562425 0.089 Uiso calc 1 . .
C C7 0.2482(3) 0.9786(3) 0.56974(16) 0.0765(7) Uani d 1 . .
H H7 0.249623 0.957304 0.631515 0.092 Uiso calc 1 . .
O O8 -0.5156(2) 0.37513(15) 0.23832(12) 0.0725(4) Uani d 1 . .
O O7 -0.6243(2) 0.5185(2) 0.33944(13) 0.0863(5) Uani d 1 . .
O O6 -0.2227(2) 0.52867(19) 0.47839(13) 0.0849(5) Uani d 1 . .
O O10 0.375730 0.433990 0.074441 0.0946(6) Uani d 1 . .
O O4 -0.2848(2) 0.5416(2) 0.31665(15) 0.0924(6) Uani d 1 . .
O O3 -0.1967(2) 0.4602(2) 0.21364(16) 0.0969(6) Uani d 1 . .
C C26 -0.1723(3) 0.5166(2) 0.2604(2) 0.0776(6) Uani d 1 . .
C C25 0.0075(4) 0.5560(3) 0.2511(3) 0.1105(12) Uani d 1 . .
H H25A 0.075076 0.553983 0.194683 0.166 Uiso calc 1 . .
H H25B 0.050335 0.505142 0.301722 0.166 Uiso calc 1 . .
H H25C 0.010557 0.633911 0.250838 0.166 Uiso calc 1 . .
O O9A 0.0569(14) 0.4625(11) 0.0668(8) 0.229(7) Uani d 0.5 A 1
O O9B 0.0407(7) 0.4170(6) 0.0815(3) 0.0796(13) Uani d 0.5 B 2
H H5A 0.073210 0.724010 0.397330 0.076 Uiso d 1 . .
H H5B 0.119580 0.623816 0.461950 0.076 Uiso d 1 . .
H H7A -0.524240 0.538898 0.337830 0.076 Uiso d 1 . .
H H7B -0.657690 0.500628 0.397297 0.076 Uiso d 1 . .
H H6B -0.250772 0.534204 0.428521 0.076 Uiso d 1 . .
H H10A 0.404387 0.421950 0.123878 0.076 Uiso d 1 . .
H H10B 0.276061 0.433187 0.066881 0.076 Uiso d 1 . .
H H8B -0.416950 0.403172 0.228354 0.076 Uiso d 1 . .
H H8A -0.567557 0.408504 0.273704 0.076 Uiso d 1 . .
H H6A -0.147779 0.582788 0.463609 0.076 Uiso d 1 . .
H H9A -0.027178 0.407022 0.051894 0.076 Uiso d 1 . .
H H9B 0.009130 0.421885 0.132586 0.076 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
Cu 0.04657(17) 0.04038(16) 0.04396(16) 0.00148(10) -0.00701(11) -0.01366(11)
N2 0.0522(8) 0.0402(7) 0.0481(7) 0.0023(6) -0.0108(6) -0.0153(6)
N3 0.0507(8) 0.0436(7) 0.0477(7) 0.0051(6) -0.0084(6) -0.0137(6)
O2 0.0472(7) 0.0530(7) 0.0523(7) -0.0006(5) -0.0109(5) -0.0114(5)
N1 0.0484(8) 0.0425(7) 0.0498(7) 0.0005(6) -0.0098(6) -0.0165(6)
C18 0.0505(9) 0.0420(8) 0.0415(7) 0.0051(6) -0.0142(6) -0.0122(6)
N4 0.0424(7) 0.0473(7) 0.0510(7) 0.0002(6) -0.0119(6) -0.0113(6)
C17 0.0474(9) 0.0427(8) 0.0443(8) 0.0039(6) -0.0127(7) -0.0114(6)
O5 0.0769(10) 0.0638(9) 0.0680(9) 0.0008(7) -0.0094(8) -0.0155(7)
C23 0.0540(10) 0.0562(10) 0.0473(9) 0.0054(8) -0.0097(7) -0.0176(8)
O1 0.0844(11) 0.0785(11) 0.0515(8) 0.0013(8) -0.0117(7) -0.0046(7)
C9 0.0415(8) 0.0527(9) 0.0461(8) -0.0057(7) -0.0099(7) -0.0131(7)
C4 0.0434(8) 0.0496(9) 0.0482(8) -0.0044(7) -0.0046(7) -0.0189(7)
C10 0.0492(10) 0.0506(9) 0.0715(12) 0.0045(8) -0.0173(9) -0.0108(9)
C13 0.0605(11) 0.0504(10) 0.0727(12) -0.0041(8) -0.0080(9) -0.0286(9)
C1 0.0667(12) 0.0482(9) 0.0599(10) 0.0111(8) -0.0128(9) -0.0148(8)
C19 0.0690(12) 0.0553(10) 0.0484(9) 0.0070(9) -0.0076(8) -0.0186(8)
C8 0.0539(10) 0.0724(12) 0.0478(9) -0.0110(9) -0.0123(8) -0.0139(8)
C16 0.0543(11) 0.0583(11) 0.0594(10) -0.0005(8) -0.0035(8) -0.0164(8)
C12 0.0695(14) 0.0832(15) 0.0571(11) -0.0050(12) -0.0236(10) -0.0043(11)
C5 0.0526(10) 0.0623(11) 0.0639(11) -0.0045(8) -0.0029(8) -0.0319(9)
C14 0.0693(14) 0.0556(11) 0.0969(17) -0.0121(10) -0.0087(12) -0.0313(12)
C20 0.0933(16) 0.0579(11) 0.0631(12) 0.0120(11) -0.0128(11) -0.0321(10)
C11 0.0626(13) 0.0665(13) 0.0767(14) 0.0032(10) -0.0283(11) 0.0028(11)
C22 0.0689(12) 0.0431(9) 0.0669(11) -0.0032(8) -0.0064(9) -0.0201(8)
C15 0.0593(12) 0.0621(12) 0.0855(15) -0.0149(10) 0.0005(11) -0.0177(11)
C3 0.0656(13) 0.0605(12) 0.0844(15) 0.0058(9) -0.0036(11) -0.0396(11)
C24 0.0557(12) 0.0824(15) 0.0778(14) 0.0035(10) -0.0250(10) -0.0200(12)
C21 0.0925(16) 0.0455(10) 0.0797(14) 0.0017(10) -0.0139(12) -0.0291(10)
C2 0.0706(13) 0.0489(10) 0.0854(15) 0.0140(9) -0.0109(11) -0.0222(10)
C6 0.0751(15) 0.0860(16) 0.0681(13) -0.0059(12) -0.0056(11) -0.0421(12)
C7 0.0767(15) 0.1015(19) 0.0537(11) -0.0116(13) -0.0120(10) -0.0310(12)
O8 0.0728(10) 0.0762(10) 0.0762(10) -0.0021(8) -0.0222(8) -0.0329(8)
O7 0.0727(11) 0.1068(15) 0.0738(10) 0.0131(10) -0.0167(9) -0.0257(10)
O6 0.0743(11) 0.1004(13) 0.0709(10) -0.0130(10) -0.0077(8) -0.0234(9)
O10 0.0834(12) 0.1274(17) 0.0819(12) 0.0139(11) -0.0329(10) -0.0404(12)
O4 0.0665(11) 0.1221(17) 0.0971(14) -0.0054(10) -0.0155(10) -0.0502(13)
O3 0.0664(11) 0.1311(18) 0.1074(14) -0.0125(11) -0.0102(10) -0.0638(14)
C26 0.0618(13) 0.0755(15) 0.0933(18) -0.0037(11) -0.0178(12) -0.0266(13)
C25 0.0637(16) 0.112(2) 0.176(4) -0.0042(15) -0.0189(19) -0.080(3)
O9A 0.123(6) 0.295(15) 0.171(8) -0.052(8) -0.064(6) 0.055(8)
O9B 0.062(2) 0.120(4) 0.0541(18) -0.018(2) -0.0104(16) -0.028(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Cu Cu -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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
O2 Cu N2 . . 93.69(6) ?
O2 Cu N3 . . 89.87(6) ?
N2 Cu N3 . . 173.29(6) ?
O2 Cu N1 . . 164.31(6) ?
N2 Cu N1 . . 80.33(6) ?
N3 Cu N1 . . 94.77(6) ?
O2 Cu N4 . . 88.34(5) ?
N2 Cu N4 . . 107.19(6) ?
N3 Cu N4 . . 78.57(6) ?
N1 Cu N4 . . 107.26(6) ?
C22 N2 C18 . . 119.39(16) ?
C22 N2 Cu . . 125.01(14) ?
C18 N2 Cu . . 115.58(11) ?
C1 N3 C4 . . 118.81(17) ?
C1 N3 Cu . . 124.68(14) ?
C4 N3 Cu . . 116.44(12) ?
C23 O2 Cu . . 110.02(12) ?
C17 N1 C13 . . 118.96(16) ?
C17 N1 Cu . . 114.67(12) ?
C13 N1 Cu . . 126.37(13) ?
N2 C18 C19 . . 121.59(17) ?
N2 C18 C17 . . 114.43(15) ?
C19 C18 C17 . . 123.95(17) ?
C10 N4 C9 . . 118.10(17) ?
C10 N4 Cu . . 131.76(15) ?
C9 N4 Cu . . 109.52(11) ?
N1 C17 C16 . . 121.99(17) ?
N1 C17 C18 . . 114.65(15) ?
C16 C17 C18 . . 123.32(17) ?
H5A O5 H5B . . 114.9 ?
O1 C23 O2 . . 122.29(19) ?
O1 C23 C24 . . 120.95(19) ?
O2 C23 C24 . . 116.74(17) ?
N4 C9 C8 . . 123.12(18) ?
N4 C9 C4 . . 117.57(15) ?
C8 C9 C4 . . 119.30(18) ?
N3 C4 C5 . . 121.81(18) ?
N3 C4 C9 . . 117.73(16) ?
C5 C4 C9 . . 120.42(17) ?
N4 C10 C11 . . 122.2(2) ?
N4 C10 H10 . . 118.9 ?
C11 C10 H10 . . 118.9 ?
N1 C13 C14 . . 121.9(2) ?
N1 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
N3 C1 C2 . . 122.5(2) ?
N3 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C18 C19 C20 . . 118.6(2) ?
C18 C19 H19 . . 120.7 ?
C20 C19 H19 . . 120.7 ?
C12 C8 C9 . . 116.8(2) ?
C12 C8 C7 . . 124.0(2) ?
C9 C8 C7 . . 119.2(2) ?
C15 C16 C17 . . 118.7(2) ?
C15 C16 H16 . . 120.6 ?
C17 C16 H16 . . 120.6 ?
C11 C12 C8 . . 120.0(2) ?
C11 C12 H12 . . 120.0 ?
C8 C12 H12 . . 120.0 ?
C3 C5 C4 . . 117.95(19) ?
C3 C5 C6 . . 123.7(2) ?
C4 C5 C6 . . 118.3(2) ?
C15 C14 C13 . . 118.9(2) ?
C15 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
C21 C20 C19 . . 119.6(2) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C12 C11 C10 . . 119.7(2) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
N2 C22 C21 . . 121.7(2) ?
N2 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C14 C15 C16 . . 119.5(2) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C2 C3 C5 . . 119.70(19) ?
C2 C3 H3 . . 120.2 ?
C5 C3 H3 . . 120.2 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C20 C21 C22 . . 119.1(2) ?
C20 C21 H21 . . 120.5 ?
C22 C21 H21 . . 120.5 ?
C3 C2 C1 . . 119.2(2) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C7 C6 C5 . . 121.1(2) ?
C7 C6 H6 . . 119.4 ?
C5 C6 H6 . . 119.4 ?
C6 C7 C8 . . 121.6(2) ?
C6 C7 H7 . . 119.2 ?
C8 C7 H7 . . 119.2 ?
H8B O8 H8A . . 100.24 ?
H7A O7 H7B . . 94.81 ?
H6B O6 H6A . . 105.7 ?
H10A O10 H10B . . 126.533 ?
O3 C26 O4 . . 124.7(2) ?
O3 C26 C25 . . 117.6(3) ?
O4 C26 C25 . . 117.7(3) ?
C26 C25 H25A . . 109.5 ?
C26 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C26 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
H9A O9A H9B . . 88.5 ?
H9A O9B H9B . . 122.0 ?
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
Cu O2 . 1.9897(13) ?
Cu N2 . 1.9979(15) ?
Cu N3 . 2.0204(15) ?
Cu N1 . 2.0251(15) ?
Cu N4 . 2.2358(15) ?
N2 C22 . 1.338(2) ?
N2 C18 . 1.344(2) ?
N3 C1 . 1.333(2) ?
N3 C4 . 1.355(2) ?
O2 C23 . 1.273(2) ?
N1 C17 . 1.342(2) ?
N1 C13 . 1.343(2) ?
C18 C19 . 1.378(3) ?
C18 C17 . 1.479(2) ?
N4 C10 . 1.328(2) ?
N4 C9 . 1.351(2) ?
C17 C16 . 1.385(3) ?
O5 H5A . 0.8391 ?
O5 H5B . 0.8276 ?
C23 O1 . 1.233(2) ?
C23 C24 . 1.498(3) ?
C9 C8 . 1.408(3) ?
C9 C4 . 1.443(3) ?
C4 C5 . 1.401(3) ?
C10 C11 . 1.401(3) ?
C10 H10 . 0.9300 ?
C13 C14 . 1.383(3) ?
C13 H13 . 0.9300 ?
C1 C2 . 1.387(3) ?
C1 H1 . 0.9300 ?
C19 C20 . 1.391(3) ?
C19 H19 . 0.9300 ?
C8 C12 . 1.399(3) ?
C8 C7 . 1.421(4) ?
C16 C15 . 1.381(3) ?
C16 H16 . 0.9300 ?
C12 C11 . 1.353(4) ?
C12 H12 . 0.9300 ?
C5 C3 . 1.397(3) ?
C5 C6 . 1.445(3) ?
C14 C15 . 1.377(4) ?
C14 H14 . 0.9300 ?
C20 C21 . 1.364(4) ?
C20 H20 . 0.9300 ?
C11 H11 . 0.9300 ?
C22 C21 . 1.384(3) ?
C22 H22 . 0.9300 ?
C15 H15 . 0.9300 ?
C3 C2 . 1.367(4) ?
C3 H3 . 0.9300 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C21 H21 . 0.9300 ?
C2 H2 . 0.9300 ?
C6 C7 . 1.351(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
O8 H8B . 0.8460 ?
O8 H8A . 0.8510 ?
O7 H7A . 0.855 ?
O7 H7B . 0.8538 ?
O6 H6B . 0.8552 ?
O6 H6A . 0.8506 ?
O10 H10A . 0.833954 ?
O10 H10B . 0.849887 ?
O4 C26 . 1.257(3) ?
O3 C26 . 1.235(3) ?
C26 C25 . 1.520(4) ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
O9A H9A . 1.099 ?
O9A H9B . 0.984 ?
O9B H9A . 0.838 ?
O9B H9B . 0.826 ?
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
C13 H13 N3 . 0.93 2.62 3.140(3) 115.7 yes
C13 H13 O8 1_665 0.93 2.46 3.210(3) 137.7 yes
C19 H19 O1 2_675 0.93 2.33 3.220(3) 161.2 yes
C16 H16 O1 2_675 0.93 2.55 3.435(3) 160.1 yes
C22 H22 O2 . 0.93 2.57 3.062(3) 113.3 yes
C22 H22 O7 1_655 0.93 2.65 3.153(3) 114.5 yes
O5 H5A O2 . 0.8391 2.0046 2.833(2) 169.32 yes
O5 H5B O6 2_566 0.8276 2.036 2.833(3) 161.52 yes
O7 H7A O4 . 0.855 1.914 2.731(3) 159.50 yes
O7 H7B O6 2_466 0.8538 1.9274 2.768(3) 167.99 yes
O6 H6B O4 . 0.8552 1.838 2.689(3) 173.01 yes
O10 H10A O8 1_655 0.8340 1.9620 2.7910(17) 172.50 yes
O10 H10B O9A^a . 0.85 1.820 2.645(12) 163.3 yes
O8 H8B O3 . 0.8460 1.8861 2.731(2) 176.49 yes
O8 H8A O7 . 0.8510 1.984 2.806(3) 162.10 yes
C13 H13 N3 . 0.93 2.62 3.140(3) 115.7 yes
C13 H13 O8 1_665 0.93 2.46 3.210(3) 137.7 yes
C19 H19 O1 2_675 0.93 2.33 3.220(3) 161.2 yes
C16 H16 O1 2_675 0.93 2.55 3.435(3) 160.1 yes
C22 H22 O2 . 0.93 2.57 3.062(3) 113.3 yes
C22 H22 O7 1_655 0.93 2.65 3.153(3) 114.5 yes
O5 H5A O2 . 0.8391 2.0046 2.833(2) 169.32 yes
O5 H5B O6 2_566 0.8276 2.036 2.833(3) 161.52 yes
O7 H7A O4 . 0.855 1.914 2.731(3) 159.50 yes
O7 H7B O6 2_466 0.8538 1.9274 2.768(3) 167.99 yes
O6 H6B O4 . 0.8552 1.838 2.689(3) 173.01 yes
O10 H10A O8 1_655 0.8340 1.9620 2.7910(17) 172.50 yes
O10 H10B O9A^a . 0.85 1.820 2.645(12) 163.3 yes
O8 H8B O3 . 0.8460 1.8861 2.731(2) 176.49 yes
O8 H8A O7 . 0.8510 1.984 2.806(3) 162.10 yes
O6 H6A O5 . 0.8506 1.9431 2.774(3) 165.16 yes
C13 H13 N3 . 0.93 2.62 3.140(3) 115.7 yes
C13 H13 O8 1_665 0.93 2.46 3.210(3) 137.7 yes
C19 H19 O1 2_675 0.93 2.33 3.220(3) 161.2 yes
C16 H16 O1 2_675 0.93 2.55 3.435(3) 160.1 yes
C22 H22 O2 . 0.93 2.57 3.062(3) 113.3 yes
C22 H22 O7 1_655 0.93 2.65 3.153(3) 114.5 yes
O5 H5A O2 . 0.8391 2.0046 2.833(2) 169.32 yes
O5 H5B O6 2_566 0.8276 2.036 2.833(3) 161.52 yes
O7 H7A O4 . 0.855 1.914 2.731(3) 159.50 yes
O7 H7B O6 2_466 0.8538 1.9274 2.768(3) 167.99 yes
O6 H6B O4 . 0.8552 1.838 2.689(3) 173.01 yes
O10 H10A O8 1_655 0.8340 1.9620 2.7910(17) 172.50 yes
O10 H10B O9A^a . 0.85 1.820 2.645(12) 163.3 yes
O8 H8B O3 . 0.8460 1.8861 2.731(2) 176.49 yes
O8 H8A O7 . 0.8510 1.984 2.806(3) 162.10 yes
O6 H6A O5 . 0.8506 1.9431 2.774(3) 165.16 yes
_cod_database_fobs_code 2312592