#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201864
loop_
_publ_author_name
'Wisser, Barbara'
'Chamayou, Anne-Christine'
'Miller, Robert'
'Scherer, Wolfgang'
'Janiak, Christoph'
_publ_section_title
;
 A chiral C3-symmetric hexanuclear triangular-prismatic copper(ii)
 cluster derived from a highly modular dipeptidic
 N,N′-terephthaloyl-bis(S-aminocarboxylato) ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              461
_journal_paper_doi               10.1039/b717207a
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C163 H156 Cu6 N12 O58.38, 3(O2.98), 1.11(O), 0.69(O), 0.72(O)'
_chemical_formula_sum            'C163 H156 Cu6 N12 O70'
_chemical_formula_weight         3784.24
_chemical_name_common
;
Tris(aqua-ethanol-di(mu4-terephthaloyl-bis(L-
phenylalaninato))dicopper(ii)) hydrate
;
_chemical_name_systematic
;
Tris[aqua-ethanol-di(μ4-terephthaloyl-
bis(L-phenylalaninato))dicopper(II)] hydrate
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   39.7978(3)
_cell_length_b                   39.7978(3)
_cell_length_c                   10.1735(2)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      18.96
_cell_measurement_theta_min      2.32
_cell_volume                     13954.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond (Crystal Impact, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII AXS CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46114
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11811
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7411
_reflns_number_total             11811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717207a.txt
_cod_data_source_block           barbl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     R3
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7201864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.075661(4) 0.451442(5) -0.484077(17) 0.02831(5) Uani 1 1 d . . .
Cu2 Cu -0.151911(4) 0.416688(5) -0.484224(18) 0.03441(6) Uani 1 1 d . . .
O1 O -0.08610(2) 0.41735(2) -0.32703(9) 0.0309(3) Uani 1 1 d . . .
O2 O -0.14922(2) 0.37889(2) -0.37187(9) 0.0349(4) Uani 1 1 d . . .
O3 O -0.16322(3) 0.30317(3) -0.05495(9) 0.0395(4) Uani 1 1 d . . .
O4 O -0.32622(3) 0.14380(3) -0.40860(10) 0.0460(4) Uani 1 1 d . . .
O5 O -0.43145(2) 0.07720(2) -0.37866(9) 0.0326(3) Uani 1 1 d . . .
O6 O -0.40550(3) 0.14070(3) -0.33144(10) 0.0377(4) Uani 1 1 d . . .
N1 N -0.15293(3) 0.31621(3) -0.27059(11) 0.0333(4) Uani 1 1 d . . .
H1 H -0.1620 0.3084 -0.3494 0.040 Uiso 1 1 calc R . .
N2 N -0.34529(3) 0.13864(3) -0.19805(12) 0.0387(5) Uani 1 1 d . . .
H2A H -0.3398 0.1488 -0.1197 0.046 Uiso 1 1 calc R . .
C1 C -0.11765(3) 0.38522(4) -0.32291(14) 0.0297(5) Uani 1 1 d . . .
C2 C -0.11576(4) 0.35196(4) -0.25864(15) 0.0302(5) Uani 1 1 d . . .
H2B H -0.1093 0.3579 -0.1644 0.036 Uiso 1 1 calc R . .
C3 C -0.08411(4) 0.34607(4) -0.32575(15) 0.0319(5) Uani 1 1 d . . .
H3A H -0.0874 0.3211 -0.2968 0.038 Uiso 1 1 calc R . .
H3B H -0.0886 0.3444 -0.4209 0.038 Uiso 1 1 calc R . .
C4 C -0.04314(4) 0.37656(4) -0.30070(15) 0.0336(5) Uani 1 1 d . . .
C5 C -0.02891(4) 0.38698(4) -0.17314(15) 0.0396(6) Uani 1 1 d . . .
H5A H -0.0457 0.3754 -0.1015 0.048 Uiso 1 1 calc R . .
C6 C 0.00909(4) 0.41379(5) -0.15059(17) 0.0514(7) Uani 1 1 d . . .
H6 H 0.0181 0.4204 -0.0637 0.062 Uiso 1 1 calc R . .
C7 C 0.03471(4) 0.43151(5) -0.25484(18) 0.0502(6) Uani 1 1 d . . .
H7 H 0.0609 0.4499 -0.2391 0.060 Uiso 1 1 calc R . .
C8 C 0.02088(4) 0.42144(5) -0.38201(19) 0.0573(7) Uani 1 1 d . . .
H8 H 0.0377 0.4331 -0.4535 0.069 Uiso 1 1 calc R . .
C9 C -0.01740(4) 0.39445(4) -0.40404(16) 0.0411(6) Uani 1 1 d . . .
H9 H -0.0264 0.3879 -0.4909 0.049 Uiso 1 1 calc R . .
C10 C -0.17404(4) 0.29463(4) -0.16994(14) 0.0300(5) Uani 1 1 d . . .
C11 C -0.21205(4) 0.25928(4) -0.20452(14) 0.0305(5) Uani 1 1 d . . .
C12 C -0.23175(4) 0.25593(4) -0.32015(16) 0.0419(6) Uani 1 1 d . . .
H12 H -0.2215 0.2764 -0.3810 0.050 Uiso 1 1 calc R . .
C13 C -0.26657(4) 0.22251(4) -0.34678(15) 0.0405(6) Uani 1 1 d . . .
H13A H -0.2797 0.2205 -0.4257 0.049 Uiso 1 1 calc R . .
C14 C -0.28212(4) 0.19204(4) -0.25753(15) 0.0347(5) Uani 1 1 d . . .
C15 C -0.26204(4) 0.19532(4) -0.14449(15) 0.0393(6) Uani 1 1 d . . .
H15A H -0.2717 0.1744 -0.0854 0.047 Uiso 1 1 calc R . .
C16 C -0.22792(4) 0.22886(4) -0.11616(15) 0.0365(6) Uani 1 1 d . . .
H16A H -0.2153 0.2311 -0.0359 0.044 Uiso 1 1 calc R . .
C17 C -0.31997(4) 0.15615(4) -0.29666(15) 0.0343(5) Uani 1 1 d . . .
C18 C -0.38182(4) 0.10292(4) -0.22071(15) 0.0382(6) Uani 1 1 d . . .
H18 H -0.3759 0.0833 -0.2566 0.046 Uiso 1 1 calc R . .
C19 C -0.40335(5) 0.08759(5) -0.08947(17) 0.0688(9) Uani 1 1 d . . .
H19A H -0.3841 0.0925 -0.0210 0.083 Uiso 1 1 calc R . .
H19B H -0.4159 0.1027 -0.0670 0.083 Uiso 1 1 calc R . .
C20 C -0.43333(5) 0.04557(5) -0.08580(17) 0.0575(7) Uani 1 1 d . . .
C21 C -0.47213(5) 0.03259(5) -0.10783(18) 0.0643(8) Uani 1 1 d . . .
H21 H -0.4803 0.0503 -0.1306 0.077 Uiso 1 1 calc R . .
C22 C -0.49914(6) -0.00665(6) -0.0964(2) 0.0821(10) Uani 1 1 d . . .
H22 H -0.5253 -0.0153 -0.1156 0.099 Uiso 1 1 calc R . .
C23 C -0.48878(7) -0.03210(6) -0.0590(2) 0.1011(12) Uani 1 1 d . . .
H23 H -0.5078 -0.0582 -0.0455 0.121 Uiso 1 1 calc R . .
C24 C -0.45052(8) -0.02037(7) -0.0401(4) 0.1691(16) Uani 1 1 d . . .
H24 H -0.4424 -0.0383 -0.0217 0.203 Uiso 1 1 calc R . .
C25 C -0.42365(6) 0.01977(6) -0.0493(3) 0.1400(11) Uani 1 1 d . . .
H25 H -0.3976 0.0285 -0.0283 0.168 Uiso 1 1 calc R . .
C26 C -0.40760(4) 0.10853(4) -0.31990(15) 0.0330(5) Uani 1 1 d . . .
O7 O -0.08169(2) 0.47754(3) -0.64187(10) 0.0347(3) Uani 1 1 d . . .
O8 O -0.14429(2) 0.45855(3) -0.59966(10) 0.0376(4) Uani 1 1 d . . .
O9 O -0.15891(3) 0.50683(3) -0.91333(11) 0.0587(4) Uani 1 1 d . . .
O10 O -0.30401(2) 0.53418(2) -0.55935(9) 0.0334(3) Uani 1 1 d . . .
O11 O -0.40723(2) 0.50976(2) -0.58800(9) 0.0309(3) Uani 1 1 d . . .
O12 O -0.38776(2) 0.46693(2) -0.63811(9) 0.0365(4) Uani 1 1 d . . .
N3 N -0.14066(3) 0.52066(3) -0.70179(12) 0.0363(4) Uani 1 1 d . . .
H3 H -0.1465 0.5259 -0.6250 0.044 Uiso 1 1 calc R . .
N4 N -0.32412(3) 0.52440(3) -0.76938(11) 0.0318(4) Uani 1 1 d . . .
H4B H -0.3213 0.5185 -0.8494 0.038 Uiso 1 1 calc R . .
C27 C -0.11141(4) 0.48097(4) -0.64768(15) 0.0346(5) Uani 1 1 d . . .
C28 C -0.10570(3) 0.51824(4) -0.71303(15) 0.0336(5) Uani 1 1 d . . .
H28 H -0.0993 0.5183 -0.8070 0.040 Uiso 1 1 calc R . .
C29 C -0.07171(4) 0.55273(4) -0.64325(17) 0.0490(6) Uani 1 1 d . . .
H29A H -0.0770 0.5503 -0.5486 0.059 Uiso 1 1 calc R . .
H29B H -0.0482 0.5510 -0.6570 0.059 Uiso 1 1 calc R . .
C30 C -0.06382(3) 0.59118(3) -0.68593(13) 0.0812(9) Uani 1 1 d G . .
C31 C -0.08238(5) 0.60920(4) -0.62848(19) 0.1118(12) Uani 1 1 d G . .
H31 H -0.1011 0.5963 -0.5628 0.134 Uiso 1 1 calc R . .
C32 C -0.07323(7) 0.64624(5) -0.6682(3) 0.1677(14) Uani 1 1 d G . .
H32 H -0.0858 0.6584 -0.6293 0.201 Uiso 1 1 calc R . .
C33 C -0.04552(7) 0.66526(4) -0.7654(3) 0.1974(19) Uani 1 1 d G . .
H33 H -0.0393 0.6903 -0.7923 0.237 Uiso 1 1 calc R . .
C34 C -0.02695(7) 0.64724(5) -0.8228(2) 0.244(3) Uani 1 1 d G . .
H34 H -0.0082 0.6601 -0.8886 0.293 Uiso 1 1 calc R . .
C35 C -0.03610(5) 0.61020(4) -0.78312(16) 0.1534(17) Uani 1 1 d G . .
H35 H -0.0235 0.5980 -0.8220 0.184 Uiso 1 1 calc R . .
C36 C -0.16471(4) 0.51531(4) -0.80263(15) 0.0369(5) Uani 1 1 d . . .
C37 C -0.19937(4) 0.51866(4) -0.77129(14) 0.0341(5) Uani 1 1 d . . .
C38 C -0.19790(4) 0.54475(4) -0.67662(16) 0.0376(5) Uani 1 1 d . . .
H38 H -0.1745 0.5606 -0.6319 0.045 Uiso 1 1 calc R . .
C39 C -0.23039(4) 0.54750(4) -0.64774(15) 0.0392(6) Uani 1 1 d . . .
H39 H -0.2290 0.5652 -0.5836 0.047 Uiso 1 1 calc R . .
C40 C -0.26522(4) 0.52418(4) -0.71354(14) 0.0317(5) Uani 1 1 d . . .
C41 C -0.26611(4) 0.49873(4) -0.80799(17) 0.0513(6) Uani 1 1 d . . .
H41 H -0.2893 0.4831 -0.8542 0.062 Uiso 1 1 calc R . .
C42 C -0.23385(4) 0.49575(4) -0.83580(16) 0.0457(6) Uani 1 1 d . . .
H42 H -0.2354 0.4779 -0.8994 0.055 Uiso 1 1 calc R . .
C43 C -0.29904(4) 0.52770(4) -0.67382(14) 0.0290(5) Uani 1 1 d . . .
C44 C -0.35592(4) 0.53099(4) -0.73531(14) 0.0332(5) Uani 1 1 d . . .
H44 H -0.3445 0.5556 -0.6853 0.040 Uiso 1 1 calc R . .
C45 C -0.37491(4) 0.53652(4) -0.85777(15) 0.0385(5) Uani 1 1 d . . .
H45A H -0.3549 0.5509 -0.9240 0.046 Uiso 1 1 calc R . .
H45B H -0.3932 0.5110 -0.8946 0.046 Uiso 1 1 calc R . .
C46 C -0.39606(4) 0.55805(4) -0.82897(14) 0.0393(5) Uani 1 1 d . . .
C47 C -0.37650(5) 0.59699(4) -0.79409(17) 0.0588(7) Uani 1 1 d . . .
H47 H -0.3492 0.6107 -0.7944 0.071 Uiso 1 1 calc R . .
C48 C -0.39603(5) 0.61611(5) -0.7590(2) 0.0969(8) Uani 1 1 d . . .
H48 H -0.3822 0.6424 -0.7348 0.116 Uiso 1 1 calc R . .
C49 C -0.43573(6) 0.59654(6) -0.7596(2) 0.1185(8) Uani 1 1 d . . .
H49 H -0.4492 0.6095 -0.7373 0.142 Uiso 1 1 calc R . .
C50 C -0.45551(5) 0.55846(6) -0.7923(2) 0.1001(8) Uani 1 1 d . . .
H50 H -0.4828 0.5451 -0.7915 0.120 Uiso 1 1 calc R . .
C51 C -0.43623(4) 0.53902(5) -0.82697(17) 0.0612(7) Uani 1 1 d . . .
H51 H -0.4505 0.5126 -0.8494 0.073 Uiso 1 1 calc R . .
C52 C -0.38576(4) 0.49944(4) -0.64588(14) 0.0301(5) Uani 1 1 d . . .
O13 O -0.01395(3) 0.47764(3) -0.48021(13) 0.0605(5) Uani 1 1 d . . .
H13B H -0.0033 0.4645 -0.4684 0.091 Uiso 1 1 calc R . .
C53 C 0.01382(7) 0.51803(7) -0.4604(2) 0.1482(16) Uani 1 1 d . . .
H53A H 0.0015 0.5289 -0.4048 0.178 Uiso 1 1 calc R . .
H53B H 0.0355 0.5195 -0.4101 0.178 Uiso 1 1 calc R . .
C54 C 0.02891(8) 0.54152(7) -0.5664(3) 0.1386(15) Uani 1 1 d . . .
H54A H 0.0085 0.5354 -0.6302 0.208 Uiso 1 1 calc R . .
H54B H 0.0489 0.5376 -0.6058 0.208 Uiso 1 1 calc R . .
H54C H 0.0401 0.5684 -0.5392 0.208 Uiso 1 1 calc R . .
O14 O -0.21310(3) 0.39001(3) -0.48247(14) 0.0778(5) Uani 1 1 d . . .
H14A H -0.2305 0.3624 -0.4761 0.117 Uiso 1 1 d R . .
H14B H -0.2266 0.4034 -0.4771 0.117 Uiso 1 1 d R . .
C55 C -0.2335(3) 0.4158(3) -0.4673(13) 0.192(5) Uiso 0.33 1 d P . .
O15 O -0.20322(8) 0.36860(8) -0.8297(3) 0.1384(11) Uiso 0.63 1 d P . .
O16 O -0.17941(14) 0.38821(13) -1.0343(5) 0.276(2) Uiso 0.68 1 d P . .
O17 O -0.29039(13) 0.42223(13) -0.1228(5) 0.242(2) Uiso 0.61 1 d P . .
O18 O -0.2432(3) 0.4205(3) -0.5847(11) 0.352(5) Uiso 0.44 1 d P . .
O19 O -0.2593(3) 0.3307(3) -0.6458(12) 0.103(4) Uiso 0.13 1 d P . .
O20 O -0.2427(3) 0.4101(3) -0.2519(13) 0.499(7) Uiso 0.55 1 d P . .
O21 O -0.2591(3) 0.3216(3) -0.2209(13) 0.293(6) Uiso 0.30 1 d P . .
O22 O -0.20239(19) 0.4115(2) -1.1352(8) 0.172(3) Uiso 0.31 1 d P . .
O23 O -0.24819(18) 0.32538(13) -0.5207(7) 0.275(3) Uiso 0.51 1 d P . .
O24 O -0.16670(17) 0.40898(18) -0.9692(7) 0.256(3) Uiso 0.49 1 d P . .
O25 O -0.2639(3) 0.4157(3) -0.1261(11) 0.375(6) Uiso 0.41 1 d P . .
O26 O -0.2413(2) 0.4045(3) -0.7207(10) 0.300(4) Uiso 0.40 1 d P . .
O27 O -0.3050(3) 0.3957(3) -0.0215(12) 0.444(6) Uiso 0.50 1 d P . .
O28 O -0.2552(5) 0.3559(5) -0.710(2) 0.329(10) Uiso 0.20 1 d P . .
O29 O -0.3034(5) 0.2879(6) -0.678(2) 0.545(12) Uiso 0.37 1 d P . .
O30 O -0.3014(3) 0.3799(3) -0.2197(12) 0.369(5) Uiso 0.44 1 d P . .
O31 O -0.2810(6) 0.4123(6) -0.520(2) 0.379(11) Uiso 0.23 1 d P . .
O32 O -0.1950(2) 0.4186(2) -1.0072(8) 0.122(3) Uiso 0.22 1 d P . .
O33 O -0.1941(2) 0.3990(2) -0.8971(8) 0.214(3) Uiso 0.35 1 d P . .
O34 O -0.2598(4) 0.3325(2) -0.3980(13) 0.427(10) Uiso 0.28 1 d P . .
O35 O -0.2818(5) 0.3391(5) -0.8628(19) 0.353(10) Uiso 0.23 1 d P . .
O36 O -0.1914(5) 0.3523(6) -0.962(2) 0.300(10) Uiso 0.18 1 d P . .
O37 O -0.2368(5) 0.3820(6) -0.590(2) 0.349(10) Uiso 0.23 1 d P . .
O38 O -0.3312(7) 0.2997(6) -0.807(3) 0.508(17) Uiso 0.24 1 d P . .
O39 O -0.3333 0.3333 -0.346(3) 0.246(13) Uiso 0.19 3 d SP . .
O40 O -0.2280(4) 0.3835(4) -0.9710(17) 0.127(6) Uiso 0.12 1 d P . .
O41 O -0.2565(5) 0.3531(5) -0.2894(18) 0.301(8) Uiso 0.23 1 d P . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O11 170.95(4) 2_565 3_455 ?
O5 Cu1 O7 87.55(4) 2_565 . ?
O11 Cu1 O7 91.77(4) 3_455 . ?
O5 Cu1 O1 91.89(4) 2_565 . ?
O11 Cu1 O1 86.23(4) 3_455 . ?
O7 Cu1 O1 163.65(3) . . ?
O5 Cu1 O13 95.13(4) 2_565 . ?
O11 Cu1 O13 93.88(5) 3_455 . ?
O7 Cu1 O13 99.75(4) . . ?
O1 Cu1 O13 96.58(4) . . ?
O5 Cu1 Cu2 86.02(3) 2_565 . ?
O11 Cu1 Cu2 84.94(3) 3_455 . ?
O7 Cu1 Cu2 82.28(2) . . ?
O1 Cu1 Cu2 81.38(3) . . ?
O13 Cu1 Cu2 177.70(4) . . ?
O8 Cu2 O2 169.33(4) . . ?
O8 Cu2 O6 87.46(4) . 2_565 ?
O2 Cu2 O6 92.04(4) . 2_565 ?
O8 Cu2 O12 90.64(4) . 3_455 ?
O2 Cu2 O12 86.66(4) . 3_455 ?
O6 Cu2 O12 162.64(4) 2_565 3_455 ?
O8 Cu2 O14 94.75(5) . . ?
O2 Cu2 O14 95.87(5) . . ?
O6 Cu2 O14 97.90(5) 2_565 . ?
O12 Cu2 O14 99.46(5) 3_455 . ?
O8 Cu2 Cu1 84.53(3) . . ?
O2 Cu2 Cu1 84.88(3) . . ?
O6 Cu2 Cu1 80.87(2) 2_565 . ?
O12 Cu2 Cu1 81.77(3) 3_455 . ?
O14 Cu2 Cu1 178.59(4) . . ?
C1 O1 Cu1 118.39(9) . . ?
C1 O2 Cu2 121.19(8) . . ?
C26 O5 Cu1 119.62(11) . 3_455 ?
C26 O6 Cu2 121.08(9) . 3_455 ?
C10 N1 C2 124.83(11) . . ?
C10 N1 H1 117.6 . . ?
C2 N1 H1 117.6 . . ?
C17 N2 C18 120.79(12) . . ?
C17 N2 H2A 119.6 . . ?
C18 N2 H2A 119.6 . . ?
O2 C1 O1 125.23(14) . . ?
O2 C1 C2 118.64(10) . . ?
O1 C1 C2 116.08(13) . . ?
N1 C2 C1 110.39(12) . . ?
N1 C2 C3 108.70(12) . . ?
C1 C2 C3 109.99(11) . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C4 C3 C2 116.29(12) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C9 C4 C5 117.78(11) . . ?
C9 C4 C3 120.95(13) . . ?
C5 C4 C3 121.22(12) . . ?
C6 C5 C4 121.03(13) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.78(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.69(12) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 120.24(15) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 121.47(15) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
O3 C10 N1 122.08(10) . . ?
O3 C10 C11 121.89(11) . . ?
N1 C10 C11 116.03(12) . . ?
C16 C11 C12 118.72(11) . . ?
C16 C11 C10 118.21(13) . . ?
C12 C11 C10 123.08(12) . . ?
C11 C12 C13 120.38(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.37(14) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 118.83(11) . . ?
C15 C14 C17 124.47(13) . . ?
C13 C14 C17 116.63(13) . . ?
C14 C15 C16 120.93(14) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 120.70(14) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
O4 C17 N2 122.74(11) . . ?
O4 C17 C14 122.07(12) . . ?
N2 C17 C14 115.16(12) . . ?
N2 C18 C26 112.10(12) . . ?
N2 C18 C19 109.63(12) . . ?
C26 C18 C19 110.40(14) . . ?
N2 C18 H18 108.2 . . ?
C26 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C20 C19 C18 116.17(14) . . ?
C20 C19 H19A 108.2 . . ?
C18 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C25 C20 C21 117.54(16) . . ?
C25 C20 C19 119.92(18) . . ?
C21 C20 C19 122.3(2) . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C20 C25 C24 123.3(2) . . ?
C20 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
O6 C26 O5 126.48(15) . . ?
O6 C26 C18 120.38(12) . . ?
O5 C26 C18 113.01(14) . . ?
C27 O7 Cu1 117.36(9) . . ?
C27 O8 Cu2 120.45(11) . . ?
C52 O11 Cu1 120.79(8) . 2_565 ?
C52 O12 Cu2 119.03(9) . 2_565 ?
C36 N3 C28 124.13(13) . . ?
C36 N3 H3 117.9 . . ?
C28 N3 H3 117.9 . . ?
C43 N4 C44 118.49(12) . . ?
C43 N4 H4B 120.8 . . ?
C44 N4 H4B 120.8 . . ?
O8 C27 O7 127.33(14) . . ?
O8 C27 C28 116.92(14) . . ?
O7 C27 C28 115.61(11) . . ?
N3 C28 C27 110.34(10) . . ?
N3 C28 C29 110.53(13) . . ?
C27 C28 C29 107.57(13) . . ?
N3 C28 H28 109.5 . . ?
C27 C28 H28 109.5 . . ?
C29 C28 H28 109.5 . . ?
C30 C29 C28 115.41(14) . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 121.50(11) . . ?
C35 C30 C29 118.47(11) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O9 C36 N3 121.70(16) . . ?
O9 C36 C37 122.08(14) . . ?
N3 C36 C37 116.18(14) . . ?
C42 C37 C38 118.61(15) . . ?
C42 C37 C36 120.09(14) . . ?
C38 C37 C36 121.30(12) . . ?
C39 C38 C37 120.84(12) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.19(15) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.30(15) . . ?
C41 C40 C43 124.61(12) . . ?
C39 C40 C43 117.07(14) . . ?
C42 C41 C40 121.47(13) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C37 C42 C41 120.60(16) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
O10 C43 N4 120.85(14) . . ?
O10 C43 C40 121.91(13) . . ?
N4 C43 C40 117.22(13) . . ?
N4 C44 C52 112.49(13) . . ?
N4 C44 C45 111.62(12) . . ?
C52 C44 C45 111.55(10) . . ?
N4 C44 H44 106.9 . . ?
C52 C44 H44 106.9 . . ?
C45 C44 H44 106.9 . . ?
C46 C45 C44 112.46(13) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C51 C46 C47 117.14(18) . . ?
C51 C46 C45 120.95(14) . . ?
C47 C46 C45 121.75(13) . . ?
C48 C47 C46 121.74(15) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C47 119.58(17) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 121.00(17) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 120.69(15) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
O12 C52 O11 126.83(11) . . ?
O12 C52 C44 120.49(14) . . ?
O11 C52 C44 112.66(13) . . ?
C53 O13 Cu1 126.98(16) . . ?
C53 O13 H13B 109.5 . . ?
Cu1 O13 H13B 121.4 . . ?
C54 C53 O13 119.1(2) . . ?
C54 C53 H53A 107.5 . . ?
O13 C53 H53A 107.5 . . ?
C54 C53 H53B 107.5 . . ?
O13 C53 H53B 107.5 . . ?
H53A C53 H53B 107.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O37 O14 C55 73.5(11) . . ?
O37 O14 Cu2 126.5(8) . . ?
C55 O14 Cu2 120.3(3) . . ?
O37 O14 H14A 76.7 . . ?
C55 O14 H14A 114.7 . . ?
Cu2 O14 H14A 124.2 . . ?
O37 O14 H14B 69.7 . . ?
C55 O14 H14B 4.5 . . ?
Cu2 O14 H14B 124.3 . . ?
H14A O14 H14B 111.0 . . ?
O18 C55 O14 106.7(10) . . ?
O18 C55 O37 63.5(10) . . ?
O14 C55 O37 47.3(8) . . ?
O18 C55 O31 52.8(10) . . ?
O14 C55 O31 136.9(9) . . ?
O37 C55 O31 93.2(11) . . ?
O18 C55 H14B 103.1 . . ?
O14 C55 H14B 6.2 . . ?
O37 C55 H14B 42.1 . . ?
O31 C55 H14B 130.7 . . ?
O33 O15 O36 86.1(9) . . ?
O24 O16 O36 105.4(10) . . ?
O24 O16 O32 59.2(6) . . ?
O36 O16 O32 125.5(11) . . ?
O24 O16 O33 46.4(5) . . ?
O36 O16 O33 81.1(10) . . ?
O32 O16 O33 49.5(5) . . ?
O25 O17 O27 86.3(9) . . ?
O25 O17 O21 136.0(8) . 2_565 ?
O27 O17 O21 114.0(8) . 2_565 ?
O25 O17 O30 67.3(7) . . ?
O27 O17 O30 83.1(7) . . ?
O21 O17 O30 76.6(7) 2_565 . ?
C55 O18 O31 84.4(12) . . ?
C55 O18 O26 133.3(13) . . ?
O31 O18 O26 123.3(10) . . ?
C55 O18 O37 72.6(11) . . ?
O31 O18 O37 113.7(12) . . ?
O26 O18 O37 62.2(9) . . ?
O28 O19 O23 137.8(14) . . ?
O28 O19 O29 112.3(15) . . ?
O23 O19 O29 105.0(10) . . ?
O41 O21 O17 137.7(13) . 3_455 ?
O19 O23 O34 128.1(10) . . ?
O19 O23 H14A 99.9 . . ?
O34 O23 H14A 61.9 . . ?
O16 O24 O33 97.6(6) . . ?
O16 O24 O32 84.2(7) . . ?
O33 O24 O32 62.8(7) . . ?
O17 O25 O20 128.8(11) . . ?
O17 O25 O30 73.1(7) . . ?
O20 O25 O30 75.2(7) . . ?
O17 O25 O27 51.0(7) . . ?
O20 O25 O27 147.8(8) . . ?
O30 O25 O27 75.0(6) . . ?
O18 O26 O37 62.9(10) . . ?
O18 O26 O28 110.7(10) . . ?
O37 O26 O28 53.9(10) . . ?
O17 O27 O25 42.7(6) . . ?
O19 O28 O37 86.8(17) . . ?
O19 O28 O26 147.6(18) . . ?
O37 O28 O26 61.0(12) . . ?
O19 O28 O35 111.6(15) . . ?
O37 O28 O35 158(2) . . ?
O26 O28 O35 99.4(14) . . ?
O31 O29 O19 86.4(13) 3_455 . ?
O25 O30 O17 39.6(6) . . ?
O18 O31 O29 72.1(12) . 2_565 ?
O18 O31 C55 42.7(8) . . ?
O29 O31 C55 113.5(15) 2_565 . ?
O22 O32 O33 137.8(8) . . ?
O22 O32 O40 92.8(8) . . ?
O33 O32 O40 59.9(8) . . ?
O22 O32 O24 109.3(8) . . ?
O33 O32 O24 51.2(6) . . ?
O40 O32 O24 97.6(10) . . ?
O22 O32 O16 78.7(6) . . ?
O33 O32 O16 65.8(6) . . ?
O40 O32 O16 79.6(9) . . ?
O24 O32 O16 36.6(4) . . ?
O24 O33 O15 114.9(9) . . ?
O24 O33 O32 66.0(7) . . ?
O15 O33 O32 154.2(7) . . ?
O24 O33 O40 109.5(10) . . ?
O15 O33 O40 96.8(8) . . ?
O32 O33 O40 61.1(8) . . ?
O24 O33 O16 36.0(4) . . ?
O15 O33 O16 100.2(6) . . ?
O32 O33 O16 64.7(6) . . ?
O40 O33 O16 79.5(9) . . ?
O41 O34 O23 155.5(10) . . ?
O41 O34 H14A 99.2 . . ?
O23 O34 H14A 57.2 . . ?
O38 O35 O28 80.5(14) 2_565 . ?
O16 O36 O15 92.5(13) . . ?
O14 O37 O28 147(2) . . ?
O14 O37 O26 139.3(12) . . ?
O28 O37 O26 65.1(12) . . ?
O14 O37 O18 99.5(13) . . ?
O28 O37 O18 113.6(17) . . ?
O26 O37 O18 54.9(9) . . ?
O14 O37 C55 59.2(9) . . ?
O28 O37 C55 153.4(19) . . ?
O26 O37 C55 98.1(13) . . ?
O18 O37 C55 43.9(8) . . ?
O14 O37 H14B 39.7 . . ?
O28 O37 H14B 170.4 . . ?
O26 O37 H14B 114.5 . . ?
O18 O37 H14B 62.4 . . ?
C55 O37 H14B 19.5 . . ?
O33 O40 O32 59.0(7) . . ?
O34 O41 O21 85.5(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.9427(10) 2_565 ?
Cu1 O11 1.9454(8) 3_455 ?
Cu1 O7 1.9907(11) . ?
Cu1 O1 2.0007(10) . ?
Cu1 O13 2.1353(10) . ?
Cu1 Cu2 2.6315(2) . ?
Cu2 O8 1.9341(10) . ?
Cu2 O2 1.9344(11) . ?
Cu2 O6 2.0339(11) 2_565 ?
Cu2 O12 2.0366(9) 3_455 ?
Cu2 O14 2.1149(10) . ?
O1 C1 1.2679(12) . ?
O2 C1 1.2545(17) . ?
O3 C10 1.2341(17) . ?
O4 C17 1.2158(18) . ?
O5 C26 1.2766(15) . ?
O5 Cu1 1.9427(10) 3_455 ?
O6 C26 1.246(2) . ?
O6 Cu2 2.0339(11) 3_455 ?
N1 C10 1.3305(17) . ?
N1 C2 1.4569(14) . ?
N1 H1 0.8700 . ?
N2 C17 1.3436(18) . ?
N2 C18 1.4563(15) . ?
N2 H2A 0.8700 . ?
C1 C2 1.512(2) . ?
C2 C3 1.550(2) . ?
C2 H2B 0.9900 . ?
C3 C4 1.4892(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C9 1.390(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.3654(17) . ?
C5 H5A 0.9400 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.3740(18) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C11 1.5045(15) . ?
C11 C16 1.381(2) . ?
C11 C12 1.382(2) . ?
C12 C13 1.3856(17) . ?
C12 H12 0.9400 . ?
C13 C14 1.388(2) . ?
C13 H13A 0.9400 . ?
C14 C15 1.369(2) . ?
C14 C17 1.5219(16) . ?
C15 C16 1.3769(16) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C18 C26 1.533(2) . ?
C18 C19 1.538(2) . ?
C18 H18 0.9900 . ?
C19 C20 1.492(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C25 1.318(4) . ?
C20 C21 1.380(3) . ?
C21 C22 1.389(2) . ?
C21 H21 0.9400 . ?
C22 C23 1.326(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.365(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.413(3) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
O7 C27 1.258(2) . ?
O8 C27 1.2569(15) . ?
O9 C36 1.2302(19) . ?
O10 C43 1.2301(18) . ?
O11 C52 1.264(2) . ?
O11 Cu1 1.9454(8) 2_565 ?
O12 C52 1.2584(19) . ?
O12 Cu2 2.0366(9) 2_565 ?
N3 C36 1.3454(19) . ?
N3 C28 1.446(2) . ?
N3 H3 0.8700 . ?
N4 C43 1.3519(19) . ?
N4 C44 1.457(2) . ?
N4 H4B 0.8700 . ?
C27 C28 1.535(2) . ?
C28 C29 1.5366(18) . ?
C28 H28 0.9900 . ?
C29 C30 1.466(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9400 . ?
C32 C33 1.3900 . ?
C32 H32 0.9400 . ?
C33 C34 1.3900 . ?
C33 H33 0.9400 . ?
C34 C35 1.3900 . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C37 1.485(2) . ?
C37 C42 1.3763(18) . ?
C37 C38 1.396(2) . ?
C38 C39 1.383(2) . ?
C38 H38 0.9400 . ?
C39 C40 1.3943(18) . ?
C39 H39 0.9400 . ?
C40 C41 1.384(2) . ?
C40 C43 1.478(2) . ?
C41 C42 1.377(3) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C44 C52 1.5244(17) . ?
C44 C45 1.529(2) . ?
C44 H44 0.9900 . ?
C45 C46 1.500(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C51 1.385(2) . ?
C46 C47 1.388(2) . ?
C47 C48 1.379(3) . ?
C47 H47 0.9400 . ?
C48 C49 1.368(3) . ?
C48 H48 0.9400 . ?
C49 C50 1.354(3) . ?
C49 H49 0.9400 . ?
C50 C51 1.380(3) . ?
C50 H50 0.9400 . ?
C51 H51 0.9400 . ?
O13 C53 1.439(2) . ?
O13 H13B 0.8300 . ?
C53 C54 1.355(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
O14 O37 1.37(2) . ?
O14 C55 1.600(15) . ?
O14 H14A 0.9647 . ?
O14 H14B 0.9278 . ?
C55 O18 1.298(17) . ?
C55 O37 1.79(3) . ?
C55 O31 1.90(3) . ?
C55 H14B 0.6795 . ?
O15 O33 1.274(9) . ?
O15 O36 1.66(2) . ?
O16 O24 0.979(8) . ?
O16 O36 1.46(2) . ?
O16 O32 1.636(11) . ?
O16 O33 1.651(10) . ?
O17 O25 1.205(15) . ?
O17 O27 1.380(12) . ?
O17 O21 1.552(12) 2_565 ?
O17 O30 1.807(12) . ?
O18 O31 1.52(3) . ?
O18 O26 1.541(15) . ?
O18 O37 1.68(3) . ?
O19 O28 1.14(3) . ?
O19 O23 1.397(15) . ?
O19 O29 1.762(18) . ?
O20 O25 1.608(18) . ?
O21 O41 1.39(2) . ?
O21 O17 1.552(12) 3_455 ?
O22 O32 1.333(11) . ?
O23 O34 1.409(15) . ?
O23 H14A 1.3542 . ?
O24 O33 1.206(10) . ?
O24 O32 1.413(12) . ?
O25 O30 1.742(13) . ?
O25 O27 1.772(16) . ?
O26 O37 1.67(2) . ?
O26 O28 1.73(2) . ?
O28 O37 1.54(3) . ?
O28 O35 1.81(3) . ?
O29 O31 1.63(3) 3_455 ?
O31 O29 1.63(3) 2_565 ?
O32 O33 1.376(12) . ?
O32 O40 1.406(14) . ?
O33 O40 1.388(17) . ?
O34 O41 1.34(2) . ?
O34 H14A 1.4223 . ?
O35 O38 1.76(3) 2_565 ?
O37 H14B 1.3612 . ?
O38 O35 1.76(3) 3_455 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O10 0.87 2.14 2.9696(15) 158.3 3_455
N2 H2A O9 0.87 2.13 2.9798(16) 165.8 3_456
N3 H3 O4 0.87 2.21 3.0161(16) 154.8 2_565
N4 H4B O3 0.87 2.20 2.9940(15) 152.3 2_564
