#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224936.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_2224936
loop_
_publ_author_name
'Benrabah, Rymel'
'Viossat, Bernard'
'Tomas, Alain'
'Lemoine, Pascale'
_publ_section_title
;Bis(2,2'-bipyridyl-κ²N,N')bis(2-hydroxybenzoato)-κO¹;κ²O¹,O^1'^-cadmium(II)
 methanol solvate
;
_journal_coeditor_code           DN2517
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m157
_journal_paper_doi               10.1107/S1600536809054610
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C7 H5 O3)2 (C10 H8 N2)2], C H4 O'
_chemical_formula_moiety         'C34 H26 Cd N4 O6, C H4 O'
_chemical_formula_sum            'C35 H30 Cd N4 O7'
_chemical_formula_weight         731.03
_chemical_name_systematic
;Bis(2,2'-bipyridyl-κ²N,N')bis(2-hydroxybenzoato)-
κO¹;κ²O¹,O^1'^-cadmium(II) methanol solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.640(10)
_cell_angle_beta                 92.30(3)
_cell_angle_gamma                101.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.115(4)
_cell_length_b                   12.189(2)
_cell_length_c                   14.883(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.92
_cell_measurement_theta_min      1.70
_cell_volume                     1605.1(8)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al.,  1996)'
_computing_publication_material  'WinGX (Version 1.63.02; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9433
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      1.53(2)
_exptl_crystal_density_method    'flotation (CCl~4~/CH~2~Cl~2~)'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.853
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0484
_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)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                4943
_reflns_number_total             9117
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2517.cif
_cod_data_source_block           I
_cod_database_code               2224936
_cod_database_fobs_code          2224936
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.22853(3) 0.25632(3) 0.68934(2) 0.04219(10) Uani d . 1 . .
O O1 -0.0186(6) 0.1908(3) 0.7336(3) 0.1081(18) Uani d . 1 . .
O O2 0.1325(5) 0.0950(5) 0.7918(3) 0.1118(18) Uani d . 1 . .
O O3 -0.2935(6) 0.1625(4) 0.7678(3) 0.0960(14) Uani d . 1 . .
H H3 -0.2179 0.1873 0.7431 0.115 Uiso calc R 1 . .
C C1 0.0072(8) 0.1196(5) 0.7824(4) 0.081(2) Uani d . 1 . .
C C2 -0.1228(5) 0.0620(4) 0.8296(3) 0.0522(11) Uani d . 1 . .
C C3 -0.2629(6) 0.0880(4) 0.8216(3) 0.0570(12) Uani d . 1 . .
C C4 -0.3779(6) 0.0353(5) 0.8688(4) 0.0689(14) Uani d . 1 . .
H H4 -0.4730 0.0519 0.8634 0.083 Uiso calc R 1 . .
C C5 -0.3499(6) -0.0414(5) 0.9234(4) 0.0707(14) Uani d . 1 . .
H H5 -0.4266 -0.0764 0.9554 0.085 Uiso calc R 1 . .
C C6 -0.2113(7) -0.0672(5) 0.9316(4) 0.0716(14) Uani d . 1 . .
H H6 -0.1937 -0.1193 0.9690 0.086 Uiso calc R 1 . .
C C7 -0.0989(6) -0.0162(4) 0.8848(3) 0.0617(12) Uani d . 1 . .
H H7 -0.0046 -0.0344 0.8900 0.074 Uiso calc R 1 . .
O O11 0.1346(4) 0.4193(2) 0.7177(2) 0.0562(8) Uani d . 1 . .
O O12 0.2733(5) 0.5535(3) 0.6553(2) 0.0748(11) Uani d . 1 . .
O O13 0.0194(4) 0.4604(3) 0.8654(2) 0.0648(9) Uani d . 1 . .
H H13 0.0384 0.4223 0.8193 0.078 Uiso calc R 1 . .
C C11 0.1982(5) 0.5224(3) 0.7164(3) 0.0442(9) Uani d . 1 . .
C C12 0.1700(4) 0.6045(3) 0.7947(3) 0.0407(8) Uani d . 1 . .
C C13 0.0823(5) 0.5701(4) 0.8645(3) 0.0467(10) Uani d . 1 . .
C C14 0.0580(6) 0.6490(5) 0.9356(3) 0.0645(13) Uani d . 1 . .
H H14 -0.0014 0.6260 0.9817 0.077 Uiso calc R 1 . .
C C15 0.1213(7) 0.7609(5) 0.9381(3) 0.0740(16) Uani d . 1 . .
H H15 0.1056 0.8132 0.9863 0.089 Uiso calc R 1 . .
C C16 0.2082(6) 0.7965(4) 0.8697(4) 0.0696(14) Uani d . 1 . .
H H16 0.2503 0.8726 0.8715 0.083 Uiso calc R 1 . .
C C17 0.2322(6) 0.7187(4) 0.7989(3) 0.0558(11) Uani d . 1 . .
H H17 0.2911 0.7428 0.7530 0.067 Uiso calc R 1 . .
N N21 0.2855(4) 0.0894(3) 0.6089(3) 0.0526(9) Uani d . 1 . .
C C22 0.3627(6) 0.0235(5) 0.6465(4) 0.0751(15) Uani d . 1 . .
H H22 0.3981 0.0448 0.7071 0.090 Uiso calc R 1 . .
C C23 0.3936(7) -0.0744(5) 0.6013(6) 0.090(2) Uani d . 1 . .
H H23 0.4506 -0.1174 0.6294 0.108 Uiso calc R 1 . .
C C24 0.3379(8) -0.1058(5) 0.5145(6) 0.098(2) Uani d . 1 . .
H H24 0.3548 -0.1727 0.4824 0.118 Uiso calc R 1 . .
C C27 -0.0004(7) 0.1813(6) 0.3642(4) 0.0818(17) Uani d . 1 . .
H H27 -0.0448 0.1652 0.3053 0.098 Uiso calc R 1 . .
C C28 -0.0146(6) 0.2783(5) 0.4192(4) 0.0712(15) Uani d . 1 . .
H H28 -0.0696 0.3282 0.3991 0.085 Uiso calc R 1 . .
C C29 0.0553(6) 0.2984(4) 0.5045(3) 0.0605(12) Uani d . 1 . .
H H29 0.0483 0.3645 0.5419 0.073 Uiso calc R 1 . .
N N30 0.1333(4) 0.2278(3) 0.5370(2) 0.0472(8) Uani d . 1 . .
C C31 0.1458(5) 0.1334(4) 0.4834(3) 0.0496(10) Uani d . 1 . .
C C26 0.0791(6) 0.1089(5) 0.3964(3) 0.0727(15) Uani d . 1 . .
H H26 0.0884 0.0430 0.3596 0.087 Uiso calc R 1 . .
C C25 0.2571(7) -0.0412(4) 0.4727(4) 0.0771(16) Uani d . 1 . .
H H25 0.2196 -0.0629 0.4126 0.092 Uiso calc R 1 . .
C C32 0.2323(5) 0.0582(4) 0.5224(3) 0.0512(10) Uani d . 1 . .
N N41 0.4715(4) 0.3495(3) 0.6612(2) 0.0459(8) Uani d . 1 . .
C C42 0.5095(5) 0.3697(4) 0.5786(3) 0.0547(11) Uani d . 1 . .
H H42 0.4367 0.3481 0.5306 0.066 Uiso calc R 1 . .
C C43 0.6514(6) 0.4210(4) 0.5607(4) 0.0664(13) Uani d . 1 . .
H H43 0.6740 0.4356 0.5025 0.080 Uiso calc R 1 . .
C C44 0.7574(6) 0.4497(5) 0.6315(4) 0.0779(16) Uani d . 1 . .
H H44 0.8550 0.4831 0.6219 0.094 Uiso calc R 1 . .
C C47 0.5660(7) 0.3693(5) 0.9829(4) 0.0762(16) Uani d . 1 . .
H H47 0.6298 0.3856 1.0353 0.091 Uiso calc R 1 . .
C C48 0.4174(7) 0.3288(5) 0.9872(3) 0.0740(16) Uani d . 1 . .
H H48 0.3772 0.3186 1.0427 0.089 Uiso calc R 1 . .
C C49 0.3281(7) 0.3034(5) 0.9085(3) 0.0741(16) Uani d . 1 . .
H H49 0.2265 0.2752 0.9118 0.089 Uiso calc R 1 . .
N N50 0.3790(4) 0.3170(3) 0.8270(2) 0.0545(9) Uani d . 1 . .
C C51 0.5237(5) 0.3598(4) 0.8221(3) 0.0482(10) Uani d . 1 . .
C C46 0.6214(6) 0.3861(5) 0.8992(3) 0.0665(13) Uani d . 1 . .
H H46 0.7227 0.4146 0.8949 0.080 Uiso calc R 1 . .
C C45 0.7201(5) 0.4292(5) 0.7171(4) 0.0704(14) Uani d . 1 . .
H H45 0.7922 0.4481 0.7655 0.084 Uiso calc R 1 . .
C C52 0.5742(4) 0.3801(3) 0.7306(3) 0.0447(9) Uani d . 1 . .
O O61 0.5469(6) 0.7016(4) 0.6474(3) 0.1025(14) Uani d . 1 . .
H H61 0.4652 0.6606 0.6503 0.123 Uiso calc R 1 . .
C C62 0.6266(9) 0.7191(6) 0.7309(5) 0.110(2) Uani d . 1 . .
H H62A 0.6469 0.7982 0.7543 0.165 Uiso calc R 1 . .
H H62B 0.7195 0.6937 0.7239 0.165 Uiso calc R 1 . .
H H62C 0.5689 0.6777 0.7724 0.165 Uiso calc R 1 . .
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Cd1 N30 . . 90.83(12) no
O11 Cd1 N50 . . 87.64(13) no
N30 Cd1 N50 . . 164.41(12) no
O11 Cd1 N41 . . 95.01(12) no
N30 Cd1 N41 . . 95.40(12) no
N50 Cd1 N41 . . 69.31(12) no
O11 Cd1 N21 . . 159.80(13) no
N30 Cd1 N21 . . 68.98(13) no
N50 Cd1 N21 . . 111.80(14) no
N41 Cd1 N21 . . 87.26(13) no
O11 Cd1 O1 . . 76.61(14) no
N30 Cd1 O1 . . 89.34(15) no
N50 Cd1 O1 . . 105.36(15) no
N41 Cd1 O1 . . 170.46(12) no
N21 Cd1 O1 . . 102.18(14) no
O11 Cd1 O2 . . 116.15(14) no
N30 Cd1 O2 . . 117.82(13) no
N50 Cd1 O2 . . 76.51(13) no
N41 Cd1 O2 . . 132.29(14) no
N21 Cd1 O2 . . 75.45(14) no
O1 Cd1 O2 . . 50.73(17) no
C1 O1 Cd1 . . 100.0(5) no
C1 O2 Cd1 . . 86.3(4) no
C3 O3 H3 . . 109.5 no
O2 C1 O1 . . 122.8(6) no
O2 C1 C2 . . 120.3(7) no
O1 C1 C2 . . 116.9(7) no
C3 C2 C7 . . 119.3(4) no
C3 C2 C1 . . 121.9(5) no
C7 C2 C1 . . 118.7(5) no
O3 C3 C2 . . 122.0(5) no
O3 C3 C4 . . 118.2(5) no
C2 C3 C4 . . 119.8(5) no
C5 C4 C3 . . 119.3(5) no
C5 C4 H4 . . 120.3 no
C3 C4 H4 . . 120.3 no
C6 C5 C4 . . 121.0(5) no
C6 C5 H5 . . 119.5 no
C4 C5 H5 . . 119.5 no
C7 C6 C5 . . 119.6(5) no
C7 C6 H6 . . 120.2 no
C5 C6 H6 . . 120.2 no
C6 C7 C2 . . 120.9(5) no
C6 C7 H7 . . 119.5 no
C2 C7 H7 . . 119.5 no
C11 O11 Cd1 . . 130.0(3) no
C13 O13 H13 . . 109.5 no
O12 C11 O11 . . 123.5(4) no
O12 C11 C12 . . 121.3(4) no
O11 C11 C12 . . 115.2(4) no
C17 C12 C13 . . 118.5(4) no
C17 C12 C11 . . 119.7(4) no
C13 C12 C11 . . 121.9(4) no
O13 C13 C14 . . 118.1(4) no
O13 C13 C12 . . 121.7(4) no
C14 C13 C12 . . 120.1(4) no
C15 C14 C13 . . 120.0(5) no
C15 C14 H14 . . 120.0 no
C13 C14 H14 . . 120.0 no
C14 C15 C16 . . 120.7(4) no
C14 C15 H15 . . 119.7 no
C16 C15 H15 . . 119.7 no
C17 C16 C15 . . 119.5(5) no
C17 C16 H16 . . 120.3 no
C15 C16 H16 . . 120.3 no
C16 C17 C12 . . 121.2(5) no
C16 C17 H17 . . 119.4 no
C12 C17 H17 . . 119.4 no
C22 N21 C32 . . 118.4(4) no
C22 N21 Cd1 . . 123.3(4) no
C32 N21 Cd1 . . 118.3(3) no
N21 C22 C23 . . 123.7(6) no
N21 C22 H22 . . 118.1 no
C23 C22 H22 . . 118.1 no
C24 C23 C22 . . 117.4(6) no
C24 C23 H23 . . 121.3 no
C22 C23 H23 . . 121.3 no
C23 C24 C25 . . 121.1(6) no
C23 C24 H24 . . 119.5 no
C25 C24 H24 . . 119.5 no
C26 C27 C28 . . 119.7(5) no
C26 C27 H27 . . 120.2 no
C28 C27 H27 . . 120.2 no
C29 C28 C27 . . 117.5(5) no
C29 C28 H28 . . 121.2 no
C27 C28 H28 . . 121.2 no
N30 C29 C28 . . 123.3(5) no
N30 C29 H29 . . 118.4 no
C28 C29 H29 . . 118.4 no
C31 N30 C29 . . 118.9(4) no
C31 N30 Cd1 . . 119.0(3) no
C29 N30 Cd1 . . 121.8(3) no
N30 C31 C26 . . 120.6(5) no
N30 C31 C32 . . 116.8(4) no
C26 C31 C32 . . 122.6(4) no
C27 C26 C31 . . 120.1(5) no
C27 C26 H26 . . 120.0 no
C31 C26 H26 . . 120.0 no
C24 C25 C32 . . 118.4(6) no
C24 C25 H25 . . 120.8 no
C32 C25 H25 . . 120.8 no
N21 C32 C25 . . 120.9(5) no
N21 C32 C31 . . 116.6(4) no
C25 C32 C31 . . 122.4(5) no
C52 N41 C42 . . 119.2(4) no
C52 N41 Cd1 . . 118.3(3) no
C42 N41 Cd1 . . 122.5(3) no
N41 C42 C43 . . 123.2(5) no
N41 C42 H42 . . 118.4 no
C43 C42 H42 . . 118.4 no
C44 C43 C42 . . 117.5(5) no
C44 C43 H43 . . 121.2 no
C42 C43 H43 . . 121.2 no
C43 C44 C45 . . 120.0(5) no
C43 C44 H44 . . 120.0 no
C45 C44 H44 . . 120.0 no
C48 C47 C46 . . 119.1(5) no
C48 C47 H47 . . 120.4 no
C46 C47 H47 . . 120.4 no
C47 C48 C49 . . 118.6(5) no
C47 C48 H48 . . 120.7 no
C49 C48 H48 . . 120.7 no
N50 C49 C48 . . 123.5(5) no
N50 C49 H49 . . 118.3 no
C48 C49 H49 . . 118.3 no
C51 N50 C49 . . 118.5(4) no
C51 N50 Cd1 . . 118.1(3) no
C49 N50 Cd1 . . 123.3(3) no
N50 C51 C46 . . 121.1(4) no
N50 C51 C52 . . 116.9(4) no
C46 C51 C52 . . 122.0(4) no
C47 C46 C51 . . 119.1(5) no
C47 C46 H46 . . 120.5 no
C51 C46 H46 . . 120.5 no
C44 C45 C52 . . 119.4(5) no
C44 C45 H45 . . 120.3 no
C52 C45 H45 . . 120.3 no
N41 C52 C45 . . 120.7(4) no
N41 C52 C51 . . 116.8(4) no
C45 C52 C51 . . 122.5(4) no
C62 O61 H61 . . 109.5 no
O61 C62 H62A . . 109.5 no
O61 C62 H62B . . 109.5 no
H62A C62 H62B . . 109.5 no
O61 C62 H62C . . 109.5 no
H62A C62 H62C . . 109.5 no
H62B C62 H62C . . 109.5 no
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
Cd1 O11 . 2.305(3) no
Cd1 N30 . 2.352(3) no
Cd1 N50 . 2.368(4) no
Cd1 N41 . 2.369(4) no
Cd1 N21 . 2.377(4) no
Cd1 O1 . 2.391(5) no
Cd1 O2 . 2.685(5) no
O1 C1 . 1.253(8) no
O2 C1 . 1.242(8) no
O3 C3 . 1.348(6) no
O3 H3 . 0.8200 no
C1 C2 . 1.507(7) no
C2 C3 . 1.377(7) no
C2 C7 . 1.380(7) no
C3 C4 . 1.389(7) no
C4 C5 . 1.369(7) no
C4 H4 . 0.9300 no
C5 C6 . 1.364(8) no
C5 H5 . 0.9300 no
C6 C7 . 1.360(7) no
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
O11 C11 . 1.283(5) no
O12 C11 . 1.217(5) no
O13 C13 . 1.353(5) no
O13 H13 . 0.8200 no
C11 C12 . 1.497(5) no
C12 C17 . 1.391(6) no
C12 C13 . 1.395(6) no
C13 C14 . 1.387(6) no
C14 C15 . 1.371(8) no
C14 H14 . 0.9300 no
C15 C16 . 1.379(8) no
C15 H15 . 0.9300 no
C16 C17 . 1.375(6) no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 no
N21 C22 . 1.326(6) no
N21 C32 . 1.337(6) no
C22 C23 . 1.374(8) no
C22 H22 . 0.9300 no
C23 C24 . 1.347(10) no
C23 H23 . 0.9300 no
C24 C25 . 1.365(9) no
C24 H24 . 0.9300 no
C27 C26 . 1.365(8) no
C27 C28 . 1.375(8) no
C27 H27 . 0.9300 no
C28 C29 . 1.368(7) no
C28 H28 . 0.9300 no
C29 N30 . 1.340(6) no
C29 H29 . 0.9300 no
N30 C31 . 1.336(5) no
C31 C26 . 1.378(6) no
C31 C32 . 1.476(6) no
C26 H26 . 0.9300 no
C25 C32 . 1.394(6) no
C25 H25 . 0.9300 no
N41 C52 . 1.330(5) no
N41 C42 . 1.333(5) no
C42 C43 . 1.378(7) no
C42 H42 . 0.9300 no
C43 C44 . 1.363(8) no
C43 H43 . 0.9300 no
C44 C45 . 1.374(8) no
C44 H44 . 0.9300 no
C47 C48 . 1.358(8) no
C47 C46 . 1.388(7) no
C47 H47 . 0.9300 no
C48 C49 . 1.364(7) no
C48 H48 . 0.9300 no
C49 N50 . 1.335(6) no
C49 H49 . 0.9300 no
N50 C51 . 1.332(6) no
C51 C46 . 1.387(6) no
C51 C52 . 1.492(6) no
C46 H46 . 0.9300 no
C45 C52 . 1.384(6) no
C45 H45 . 0.9300 no
O61 C62 . 1.384(8) no
O61 H61 . 0.8200 no
C62 H62A . 0.9600 no
C62 H62B . 0.9600 no
C62 H62C . 0.9600 no
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
O3 H3 O1 . 0.82 1.82 2.545(7) 146.5
O13 H13 O11 . 0.82 1.78 2.505(4) 147.0
O61 H61 O12 . 0.82 1.98 2.802(6) 176.5
C23 H23 O61 1_545 0.93 2.57 3.429(8) 154.3
C43 H43 O12 2_666 0.93 2.43 3.356(6) 172.3
C45 H45 O13 1_655 0.93 2.47 3.370(6) 163.3
C15 H15 Cg1 2_567 0.93 2.81 3.620(6) 147
C47 H47 Cg2 2_667 0.93 2.79 3.589(6) 145
C62 H62A Cg1 1_665 0.96 2.94 3.858(8) 160
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
O2 C1 C2 C3 . . . . 179.3(5) no
O1 C1 C2 C3 . . . . -1.5(7) no
O2 C1 C2 C7 . . . . 1.5(7) no
O1 C1 C2 C7 . . . . -179.4(4) no
Cd1 O2 C1 C2 . . . . -177.0(4) no
Cd1 O1 C1 C2 . . . . 176.4(3) no
C1 C2 C3 O3 . . . . 3.1(7) no
O12 C11 C12 C13 . . . . 179.0(4) no
O11 C11 C12 C13 . . . . 0.9(6) no
O12 C11 C12 C17 . . . . -1.0(6) no
O11 C11 C12 C17 . . . . -179.1(4) no
Cd1 O12 C11 C12 . . . . 158.7(5) no
Cd1 O11 C11 C12 . . . . -135.3(3) no
C11 C12 C13 O13 . . . . 0.7(6) no
Cd1 N30 C29 C28 . . . . -173.1(4) no
Cd1 N30 C31 C32 . . . . -5.6(5) no
Cd1 N30 C31 C26 . . . . 173.9(4) no
Cd1 N21 C22 C23 . . . . 178.6(4) no
Cd1 N21 C32 C31 . . . . 1.9(5) no
Cd1 N50 C51 C52 . . . . 8.0(5) no
Cd1 N21 C32 C25 . . . . -177.6(4) no
