#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/00/1500034.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_1500034
loop_
_publ_author_name
'Carmen R. Maldonado'
'Miguel Quirós'
'Juan M. Salas'
_publ_contact_author_address
;
     Departamento de Química Inorgánica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       mquiros@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Miguel Quirós'
_publ_contact_author_phone       34-58-240441
_journal_name_full               Polyhedron
_journal_page_first              911
_journal_page_last               916
_journal_paper_doi               10.1016/j.poly.2009.01.037
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C22 H26 Cu N12 O6, 2 (H2 O)'
_chemical_formula_sum            'C22 H30 Cu N12 O8'
_chemical_formula_weight         654.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.327(1)
_cell_angle_beta                 92.400(1)
_cell_angle_gamma                98.579(1)
_cell_formula_units_Z            2
_cell_length_a                   8.6913(5)
_cell_length_b                   11.2673(7)
_cell_length_c                   14.9465(9)
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.4
_cell_volume                     1350.22(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'φ and 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15839
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        -0.1
_diffrn_standards_number         399
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                5835
_reflns_number_total             6150
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dmaxpycompound4.cif
_cod_data_source_block           cupyrax
_cod_database_code               1500034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 0.227939(19) 0.496845(14) 0.244135(11) 0.01063(7) Uani 1 1 d . . .
N1A N 0.12388(14) 0.73090(11) 0.24120(9) 0.0132(2) Uani 1 1 d . . .
N2A N 0.20886(14) 0.68411(11) 0.29216(8) 0.0122(2) Uani 1 1 d . . .
N3A N 0.25954(14) 0.76830(11) 0.38287(9) 0.0131(2) Uani 1 1 d . . .
C3AA C 0.20060(16) 0.87253(13) 0.38703(10) 0.0122(3) Uani 1 1 d . . .
N4A N 0.21502(14) 0.98676(11) 0.46357(8) 0.0135(2) Uani 1 1 d . . .
C4A C 0.31389(18) 1.01125(15) 0.55254(10) 0.0176(3) Uani 1 1 d . . .
H41A H 0.4059 1.0763 0.5582 0.021 Uiso 1 1 d R . .
H42A H 0.3475 0.9315 0.5512 0.021 Uiso 1 1 d R . .
H43A H 0.2541 1.0424 0.6076 0.021 Uiso 1 1 d R . .
C5A C 0.14469(16) 1.08311(14) 0.45396(10) 0.0141(3) Uani 1 1 d . . .
O5A O 0.15757(13) 1.18775(10) 0.51996(8) 0.0180(2) Uani 1 1 d . . .
N6A N 0.05695(15) 1.05990(12) 0.36724(9) 0.0151(2) Uani 1 1 d . . .
C6A C -0.0166(2) 1.16708(15) 0.36124(12) 0.0217(3) Uani 1 1 d . . .
H61A H -0.0657 1.2041 0.4201 0.026 Uiso 1 1 d R . .
H62A H -0.0963 1.1352 0.3061 0.026 Uiso 1 1 d R . .
H63A H 0.0633 1.2332 0.3536 0.026 Uiso 1 1 d R . .
C7A C 0.03942(17) 0.94761(14) 0.28475(10) 0.0155(3) Uani 1 1 d . . .
O7A O -0.03494(15) 0.93855(11) 0.21081(8) 0.0241(3) Uani 1 1 d . . .
C7AA C 0.11718(16) 0.85188(13) 0.30075(10) 0.0129(3) Uani 1 1 d . . .
N1B N 0.31453(14) 0.26687(11) 0.25828(9) 0.0134(2) Uani 1 1 d . . .
N2B N 0.24374(14) 0.30838(11) 0.19819(8) 0.0120(2) Uani 1 1 d . . .
N3B N 0.21506(14) 0.22046(11) 0.10672(8) 0.0128(2) Uani 1 1 d . . .
C3AB C 0.27392(16) 0.12001(13) 0.11239(10) 0.0129(3) Uani 1 1 d . . .
N4B N 0.28103(15) 0.00651(12) 0.03956(9) 0.0156(2) Uani 1 1 d . . .
C4B C 0.2181(2) -0.01725(15) -0.05852(11) 0.0215(3) Uani 1 1 d . . .
H41B H 0.1125 -0.0682 -0.0712 0.026 Uiso 1 1 d R . .
H42B H 0.2858 -0.0645 -0.1036 0.026 Uiso 1 1 d R . .
H43B H 0.2139 0.0649 -0.0666 0.026 Uiso 1 1 d R . .
C5B C 0.35853(18) -0.08185(14) 0.05839(11) 0.0168(3) Uani 1 1 d . . .
O5B O 0.38175(14) -0.17810(11) -0.00507(8) 0.0231(2) Uani 1 1 d . . .
N6B N 0.41129(15) -0.05582(12) 0.15489(9) 0.0169(3) Uani 1 1 d . . .
C6B C 0.4829(2) -0.15581(16) 0.17455(12) 0.0245(3) Uani 1 1 d . . .
H61B H 0.5934 -0.1456 0.1630 0.029 Uiso 1 1 d R . .
H62B H 0.4284 -0.2408 0.1322 0.029 Uiso 1 1 d R . .
H63B H 0.4745 -0.1477 0.2415 0.029 Uiso 1 1 d R . .
C7B C 0.40663(17) 0.05659(14) 0.23328(10) 0.0150(3) Uani 1 1 d . . .
O7B O 0.45988(14) 0.07148(11) 0.31447(8) 0.0209(2) Uani 1 1 d . . .
C7AB C 0.33440(16) 0.14662(13) 0.20532(10) 0.0132(3) Uani 1 1 d . . .
N1P N 0.44799(14) 0.53622(11) 0.21006(8) 0.0115(2) Uani 1 1 d . . .
C2P C 0.55667(17) 0.62791(13) 0.27384(10) 0.0131(3) Uani 1 1 d . . .
H2P H 0.5293 0.6720 0.3361 0.016 Uiso 1 1 d R . .
C3P C 0.70678(17) 0.66008(14) 0.25190(11) 0.0151(3) Uani 1 1 d . . .
H3P H 0.7811 0.7245 0.2987 0.018 Uiso 1 1 d R . .
C4P C 0.74691(17) 0.59728(14) 0.16103(11) 0.0165(3) Uani 1 1 d . . .
H4P H 0.8484 0.6194 0.1439 0.020 Uiso 1 1 d R . .
C5P C 0.63644(18) 0.50111(15) 0.09511(10) 0.0161(3) Uani 1 1 d . . .
H5P H 0.6614 0.4556 0.0325 0.019 Uiso 1 1 d R . .
C6P C 0.48919(17) 0.47321(14) 0.12244(10) 0.0141(3) Uani 1 1 d . . .
H6P H 0.4142 0.4069 0.0776 0.017 Uiso 1 1 d R . .
N1Q N 0.00718(14) 0.45529(11) 0.27703(8) 0.0120(2) Uani 1 1 d . . .
C2Q C -0.02708(17) 0.51113(14) 0.36752(10) 0.0145(3) Uani 1 1 d . . .
H2Q H 0.0513 0.5732 0.4129 0.017 Uiso 1 1 d R . .
C3Q C -0.17215(18) 0.48186(15) 0.39710(11) 0.0172(3) Uani 1 1 d . . .
H3Q H -0.1921 0.5217 0.4618 0.021 Uiso 1 1 d R . .
C4Q C -0.28819(17) 0.39273(15) 0.33030(11) 0.0178(3) Uani 1 1 d . . .
H4Q H -0.3885 0.3705 0.3487 0.021 Uiso 1 1 d R . .
C5Q C -0.25478(17) 0.33731(14) 0.23664(11) 0.0163(3) Uani 1 1 d . . .
H5Q H -0.3327 0.2778 0.1894 0.020 Uiso 1 1 d R . .
C6Q C -0.10596(17) 0.36983(13) 0.21261(10) 0.0142(3) Uani 1 1 d . . .
H6Q H -0.0829 0.3305 0.1485 0.017 Uiso 1 1 d R . .
O1W O 0.32263(12) 0.51154(10) 0.39913(7) 0.0148(2) Uani 1 1 d D . .
H11W H 0.356(2) 0.4453(13) 0.3963(14) 0.018 Uiso 1 1 d D . .
H12W H 0.3949(17) 0.5654(15) 0.4355(12) 0.018 Uiso 1 1 d D . .
O2W O 0.14389(14) 0.50060(11) 0.08853(8) 0.0196(2) Uani 1 1 d D . .
H21W H 0.107(2) 0.5694(13) 0.0993(14) 0.023 Uiso 1 1 d D . .
H22W H 0.081(2) 0.4379(14) 0.0484(12) 0.023 Uiso 1 1 d D . .
O3W O 0.55721(14) 0.69360(11) 0.52840(8) 0.0223(2) Uani 1 1 d D . .
H31W H 0.6384(16) 0.7125(19) 0.5053(14) 0.027 Uiso 1 1 d D . .
H32W H 0.545(2) 0.7611(13) 0.5725(11) 0.027 Uiso 1 1 d D . .
O4W O 0.00204(14) 0.25923(12) -0.03037(8) 0.0241(3) Uani 1 1 d D . .
H41W H 0.003(3) 0.2108(17) -0.0872(8) 0.029 Uiso 1 1 d D . .
H42W H 0.067(2) 0.2413(19) 0.0047(13) 0.029 Uiso 1 1 d D . .
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'
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'
Cu Cu 0.3201 1.2651 '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
N2A Cu N2B 178.68(4) . . ?
N2A Cu N1P 91.91(5) . . ?
N2B Cu N1P 89.23(5) . . ?
N2A Cu N1Q 88.70(5) . . ?
N2B Cu N1Q 90.17(5) . . ?
N1P Cu N1Q 179.32(5) . . ?
N2A Cu O1W 91.53(4) . . ?
N2B Cu O1W 87.76(4) . . ?
N1P Cu O1W 91.55(4) . . ?
N1Q Cu O1W 88.75(4) . . ?
N2A Cu O2W 84.46(4) . . ?
N2B Cu O2W 96.31(4) . . ?
N1P Cu O2W 85.57(4) . . ?
N1Q Cu O2W 94.17(4) . . ?
O1W Cu O2W 174.97(4) . . ?
N2A N1A C7AA 104.91(11) . . ?
N1A N2A N3A 113.81(11) . . ?
N1A N2A Cu 121.11(9) . . ?
N3A N2A Cu 124.37(9) . . ?
C3AA N3A N2A 103.42(11) . . ?
N3A C3AA N4A 127.76(13) . . ?
N3A C3AA C7AA 110.11(12) . . ?
N4A C3AA C7AA 122.13(13) . . ?
C5A N4A C3AA 119.08(12) . . ?
C5A N4A C4A 119.14(12) . . ?
C3AA N4A C4A 121.61(12) . . ?
N4A C4A H41A 109.5 . . ?
N4A C4A H42A 109.5 . . ?
H41A C4A H42A 109.5 . . ?
N4A C4A H43A 109.4 . . ?
H41A C4A H43A 109.5 . . ?
H42A C4A H43A 109.5 . . ?
O5A C5A N4A 121.13(13) . . ?
O5A C5A N6A 120.57(13) . . ?
N4A C5A N6A 118.30(12) . . ?
C5A N6A C7A 126.30(12) . . ?
C5A N6A C6A 115.84(12) . . ?
C7A N6A C6A 117.77(12) . . ?
N6A C6A H61A 109.4 . . ?
N6A C6A H62A 109.5 . . ?
H61A C6A H62A 109.5 . . ?
N6A C6A H63A 109.5 . . ?
H61A C6A H63A 109.5 . . ?
H62A C6A H63A 109.5 . . ?
O7A C7A N6A 121.36(13) . . ?
O7A C7A C7AA 126.90(13) . . ?
N6A C7A C7AA 111.74(12) . . ?
N1A C7AA C3AA 107.75(12) . . ?
N1A C7AA C7A 129.87(13) . . ?
C3AA C7AA C7A 122.37(13) . . ?
N2B N1B C7AB 105.41(11) . . ?
N1B N2B N3B 113.32(11) . . ?
N1B N2B Cu 117.49(9) . . ?
N3B N2B Cu 128.13(9) . . ?
C3AB N3B N2B 103.72(11) . . ?
N3B C3AB N4B 127.91(13) . . ?
N3B C3AB C7AB 109.64(12) . . ?
N4B C3AB C7AB 122.43(13) . . ?
C3AB N4B C5B 119.21(12) . . ?
C3AB N4B C4B 120.83(12) . . ?
C5B N4B C4B 119.80(12) . . ?
N4B C4B H41B 109.5 . . ?
N4B C4B H42B 109.4 . . ?
H41B C4B H42B 109.5 . . ?
N4B C4B H43B 109.5 . . ?
H41B C4B H43B 109.5 . . ?
H42B C4B H43B 109.5 . . ?
O5B C5B N4B 121.99(14) . . ?
O5B C5B N6B 120.92(14) . . ?
N4B C5B N6B 117.09(13) . . ?
C7B N6B C5B 126.79(12) . . ?
C7B N6B C6B 116.87(13) . . ?
C5B N6B C6B 116.32(12) . . ?
N6B C6B H61B 109.5 . . ?
N6B C6B H62B 109.4 . . ?
H61B C6B H62B 109.5 . . ?
N6B C6B H63B 109.5 . . ?
H61B C6B H63B 109.5 . . ?
H62B C6B H63B 109.5 . . ?
O7B C7B N6B 121.80(13) . . ?
O7B C7B C7AB 126.43(14) . . ?
N6B C7B C7AB 111.76(12) . . ?
N1B C7AB C3AB 107.91(12) . . ?
N1B C7AB C7B 129.73(13) . . ?
C3AB C7AB C7B 122.35(13) . . ?
C6P N1P C2P 118.12(12) . . ?
C6P N1P Cu 120.98(10) . . ?
C2P N1P Cu 120.90(9) . . ?
N1P C2P C3P 122.40(13) . . ?
N1P C2P H2P 118.8 . . ?
C3P C2P H2P 118.8 . . ?
C4P C3P C2P 119.12(14) . . ?
C4P C3P H3P 120.5 . . ?
C2P C3P H3P 120.4 . . ?
C3P C4P C5P 118.96(14) . . ?
C3P C4P H4P 120.5 . . ?
C5P C4P H4P 120.5 . . ?
C6P C5P C4P 118.69(13) . . ?
C6P C5P H5P 120.6 . . ?
C4P C5P H5P 120.7 . . ?
N1P C6P C5P 122.68(13) . . ?
N1P C6P H6P 118.7 . . ?
C5P C6P H6P 118.6 . . ?
C2Q N1Q C6Q 118.28(12) . . ?
C2Q N1Q Cu 119.12(10) . . ?
C6Q N1Q Cu 122.56(10) . . ?
N1Q C2Q C3Q 122.62(14) . . ?
N1Q C2Q H2Q 118.7 . . ?
C3Q C2Q H2Q 118.6 . . ?
C2Q C3Q C4Q 118.79(14) . . ?
C2Q C3Q H3Q 120.6 . . ?
C4Q C3Q H3Q 120.6 . . ?
C5Q C4Q C3Q 118.84(14) . . ?
C5Q C4Q H4Q 120.6 . . ?
C3Q C4Q H4Q 120.5 . . ?
C4Q C5Q C6Q 119.13(14) . . ?
C4Q C5Q H5Q 120.4 . . ?
C6Q C5Q H5Q 120.4 . . ?
N1Q C6Q C5Q 122.32(13) . . ?
N1Q C6Q H6Q 118.8 . . ?
C5Q C6Q H6Q 118.9 . . ?
Cu O1W H11W 110.2(13) . . ?
Cu O1W H12W 127.3(13) . . ?
H11W O1W H12W 98.9(18) . . ?
Cu O2W H21W 106.2(14) . . ?
Cu O2W H22W 120.9(14) . . ?
H21W O2W H22W 110.0(19) . . ?
H31W O3W H32W 106(2) . . ?
H41W O4W H42W 108(2) . . ?
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
Cu N2A 2.0142(12) . ?
Cu N2B 2.0203(12) . ?
Cu N1P 2.0248(12) . ?
Cu N1Q 2.0281(12) . ?
Cu O1W 2.3675(10) . ?
Cu O2W 2.4248(11) . ?
N1A N2A 1.3235(17) . ?
N1A C7AA 1.3560(18) . ?
N2A N3A 1.3652(16) . ?
N3A C3AA 1.3330(18) . ?
C3AA N4A 1.3777(18) . ?
C3AA C7AA 1.3804(19) . ?
N4A C5A 1.3681(18) . ?
N4A C4A 1.4701(18) . ?
C4A H41A 0.9800 . ?
C4A H42A 0.9800 . ?
C4A H43A 0.9800 . ?
C5A O5A 1.2325(18) . ?
C5A N6A 1.3971(19) . ?
N6A C7A 1.4097(18) . ?
N6A C6A 1.4753(18) . ?
C6A H61A 0.9800 . ?
C6A H62A 0.9800 . ?
C6A H63A 0.9800 . ?
C7A O7A 1.2214(18) . ?
C7A C7AA 1.4354(19) . ?
N1B N2B 1.3174(17) . ?
N1B C7AB 1.3522(18) . ?
N2B N3B 1.3672(16) . ?
N3B C3AB 1.3362(18) . ?
C3AB N4B 1.3735(18) . ?
C3AB C7AB 1.3777(19) . ?
N4B C5B 1.3794(19) . ?
N4B C4B 1.4616(19) . ?
C4B H41B 0.9800 . ?
C4B H42B 0.9800 . ?
C4B H43B 0.9800 . ?
C5B O5B 1.2178(19) . ?
C5B N6B 1.410(2) . ?
N6B C7B 1.4024(19) . ?
N6B C6B 1.4722(19) . ?
C6B H61B 0.9800 . ?
C6B H62B 0.9800 . ?
C6B H63B 0.9800 . ?
C7B O7B 1.2261(18) . ?
C7B C7AB 1.4353(19) . ?
N1P C6P 1.3477(18) . ?
N1P C2P 1.3481(18) . ?
C2P C3P 1.385(2) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.383(2) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.391(2) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.384(2) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
N1Q C2Q 1.3462(18) . ?
N1Q C6Q 1.3474(18) . ?
C2Q C3Q 1.385(2) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.393(2) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.384(2) . ?
C4Q H4Q 0.9500 . ?
C5Q C6Q 1.388(2) . ?
C5Q H5Q 0.9500 . ?
C6Q H6Q 0.9500 . ?
O1W H11W 0.828(9) . ?
O1W H12W 0.829(9) . ?
O2W H21W 0.848(9) . ?
O2W H22W 0.847(9) . ?
O3W H31W 0.830(9) . ?
O3W H32W 0.840(9) . ?
O4W H41W 0.836(9) . ?
O4W H42W 0.849(9) . ?
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
O1W H11W N1B 0.828(9) 2.295(17) 2.8167(16) 121.5(16) .
O1W H12W O3W 0.829(9) 1.959(10) 2.7868(15) 176.3(19) .
O2W H21W N1A 0.848(9) 2.246(17) 2.8328(16) 126.5(17) .
O2W H22W O4W 0.847(9) 1.946(12) 2.7446(17) 156.7(19) .
O3W H32W O7B 0.840(9) 2.056(10) 2.8933(16) 174(2) 2_666
O3W H31W O5A 0.830(9) 2.075(11) 2.8788(16) 163(2) 2_676
O4W H42W N3B 0.849(9) 2.051(10) 2.8918(17) 171(2) .
O4W H41W O7A 0.836(9) 2.084(11) 2.8983(16) 164(2) 2_565
