#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102071.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_8102071
loop_
_publ_author_name
'Tomas, A.'
'Retailleau, P.'
'Viossat, B.'
'Prangé, T.'
'Lemoine, P.'
_publ_section_title
;
Crystal structure of bis(3,5-diisopropylsalicylato)(neocuproine)cadmium
(II), Cd(C₁₃H₁₇O₃)₂(C₁₄H₁₂N₂)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              517
_journal_page_last               519
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C40 H46 Cd N2 O6'
_chemical_formula_structural     Cd(C13H17O3)2(C14H12N2)
_chemical_formula_sum            'C40 H46 Cd N2 O6'
_chemical_formula_weight         763.19
_chemical_name_systematic
; 
bis(3,5-diisopropylsalicylato)(neocuproine)cadmium(II) 
;
_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                105.98(2)
_cell_angle_beta                 99.23(2)
_cell_angle_gamma                100.26(2)
_cell_formula_units_Z            2
_cell_length_a                   9.870(3)
_cell_length_b                   13.971(4)
_cell_length_c                   14.491(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.15
_cell_volume                     1843.4(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)[7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'horizontally mounted graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.1709
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11285
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                4076
_reflns_number_total             10633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1905.cff
_cod_data_source_block           tomasNCS1
_cod_original_cell_volume        1843.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102071
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd -0.26700(3) 0.32905(3) -0.39880(2) 0.05169(12) Uani 1 2 i d . . .
O1 O -0.2198(3) 0.2728(3) -0.2681(2) 0.0676(9) Uani 1 2 i d . . .
O2 O -0.0522(3) 0.3987(3) -0.2671(2) 0.0677(9) Uani 1 2 i d . . .
O3 O 0.1819(6) 0.4534(5) -0.1320(4) 0.077(2) Uani 0.615(8) 2 i d P A -1
H3 H 0.1247 0.4661 -0.1720 0.092 Uiso 0.615(8) 2 i calc PR A -1
O7 O -0.2226(9) 0.2138(8) -0.1187(7) 0.079(3) Uani 0.385(8) 2 i d P A -2
H7 H -0.2532 0.2190 -0.1727 0.095 Uiso 0.385(8) 2 i calc PR A -2
O21 O -0.3442(4) 0.2095(3) -0.5632(3) 0.0773(10) Uani 1 2 i d . . .
O22 O -0.1214(4) 0.2642(3) -0.4958(3) 0.0750(10) Uani 1 2 i d . . .
O23 O 0.0496(7) 0.1609(6) -0.5614(5) 0.075(2) Uani 0.529(8) 2 i d P B -1
H23 H 0.0190 0.1978 -0.5191 0.090 Uiso 0.529(8) 2 i calc PR B -1
O27 O -0.4237(8) 0.0776(7) -0.7334(7) 0.099(3) Uani 0.471(8) 2 i d P B -2
H27 H -0.4261 0.1256 -0.6865 0.118 Uiso 0.471(8) 2 i calc PR B -2
N41 N -0.3253(3) 0.4821(3) -0.3888(2) 0.0489(8) Uani 1 2 i d . . .
N50 N -0.5026(3) 0.3059(3) -0.3877(3) 0.0523(9) Uani 1 2 i d . . .
C1 C -0.1025(5) 0.3353(4) -0.2278(3) 0.0578(12) Uani 1 2 i d . . .
C2 C -0.0227(5) 0.3325(4) -0.1325(3) 0.0566(11) Uani 1 2 i d . A .
C3 C 0.1137(5) 0.3905(4) -0.0912(3) 0.0601(12) Uani 1 2 i d . . .
H3A H 0.1561 0.4330 -0.1230 0.072 Uiso 0.385(8) 2 i calc PR A -2
C4 C 0.1884(5) 0.3866(4) -0.0035(3) 0.0646(13) Uani 1 2 i d . A .
C5 C 0.1177(3) 0.3279(3) 0.0455(2) 0.0805(16) Uani 1 2 i d . . .
H5 H 0.1648 0.3271 0.1061 0.097 Uiso 1 2 i calc R A .
C6 C -0.0191(3) 0.2709(3) 0.0078(2) 0.0808(16) Uani 1 2 i d R A .
C7 C -0.0893(3) 0.2718(3) -0.0824(2) 0.0690(14) Uani 1 2 i d R . .
H7A H -0.1807 0.2322 -0.1099 0.083 Uiso 0.615(8) 2 i calc PR A -1
C8 C -0.0961(8) 0.2088(7) 0.0634(6) 0.121(3) Uani 1 2 i d . . .
H8 H -0.1670 0.1519 0.0141 0.145 Uiso 1 2 i calc R A .
C9 C -0.1746(12) 0.2728(9) 0.1275(7) 0.194(5) Uani 1 2 i d . A .
H9A H -0.2297 0.2310 0.1572 0.233 Uiso 1 2 i calc R . .
H9B H -0.2359 0.2996 0.0879 0.233 Uiso 1 2 i calc R . .
H9C H -0.1081 0.3284 0.1780 0.233 Uiso 1 2 i calc R . .
C10 C -0.0088(13) 0.1656(11) 0.1190(10) 0.276(9) Uani 1 2 i d . A .
H10A H 0.0777 0.2153 0.1534 0.331 Uiso 1 2 i calc R . .
H10B H 0.0117 0.1069 0.0759 0.331 Uiso 1 2 i calc R . .
H10C H -0.0564 0.1451 0.1657 0.331 Uiso 1 2 i calc R . .
C11 C 0.3382(5) 0.4484(4) 0.0405(4) 0.0720(14) Uani 1 2 i d . . .
H11 H 0.3819 0.4567 -0.0138 0.086 Uiso 1 2 i calc R A .
C12 C 0.4296(7) 0.4009(6) 0.0996(5) 0.109(2) Uani 1 2 i d . A .
H12A H 0.5240 0.4430 0.1215 0.131 Uiso 1 2 i calc R . .
H12B H 0.4309 0.3339 0.0593 0.131 Uiso 1 2 i calc R . .
H12C H 0.3922 0.3954 0.1556 0.131 Uiso 1 2 i calc R . .
C13 C 0.3395(8) 0.5525(5) 0.1043(6) 0.129(3) Uani 1 2 i d . A .
H13A H 0.3021 0.5904 0.0644 0.155 Uiso 1 2 i calc R . .
H13B H 0.4347 0.5877 0.1385 0.155 Uiso 1 2 i calc R . .
H13C H 0.2826 0.5465 0.1513 0.155 Uiso 1 2 i calc R . .
C21 C -0.2215(5) 0.2029(4) -0.5630(4) 0.0572(11) Uani 1 2 i d . . .
C22 C -0.1912(5) 0.1200(3) -0.6412(3) 0.0537(11) Uani 1 2 i d . B .
C23 C -0.0568(5) 0.0990(4) -0.6321(4) 0.0598(12) Uani 1 2 i d . . .
H23A H 0.0161 0.1412 -0.5799 0.072 Uiso 0.471(8) 2 i calc PR B -2
C24 C -0.0310(6) 0.0159(4) -0.6999(4) 0.0718(15) Uani 1 2 i d . B .
C25 C -0.1379(7) -0.0404(4) -0.7782(4) 0.0788(16) Uani 1 2 i d . . .
H25 H -0.1199 -0.0943 -0.8251 0.095 Uiso 1 2 i calc R B .
C26 C -0.2706(6) -0.0225(4) -0.7921(4) 0.0753(14) Uani 1 2 i d . B .
C27 C -0.2953(5) 0.0588(4) -0.7218(4) 0.0652(13) Uani 1 2 i d . . .
H27A H -0.3846 0.0724 -0.7292 0.078 Uiso 0.529(8) 2 i calc PR B -1
C28 C -0.3894(9) -0.0879(7) -0.8809(5) 0.121(3) Uani 1 2 i d . . .
H28 H -0.4644 -0.0505 -0.8766 0.145 Uiso 1 2 i calc R B .
C29 C -0.3512(12) -0.0852(8) -0.9745(6) 0.196(5) Uani 1 2 i d . B .
H29A H -0.2664 -0.1091 -0.9790 0.235 Uiso 1 2 i calc R . .
H29B H -0.3359 -0.0162 -0.9770 0.235 Uiso 1 2 i calc R . .
H29C H -0.4264 -0.1285 -1.0284 0.235 Uiso 1 2 i calc R . .
C30 C -0.4509(13) -0.1824(9) -0.8730(7) 0.239(8) Uani 1 2 i d . B .
H30A H -0.4207 -0.2356 -0.9166 0.287 Uiso 1 2 i calc R . .
H30B H -0.5518 -0.1941 -0.8906 0.287 Uiso 1 2 i calc R . .
H30C H -0.4225 -0.1825 -0.8065 0.287 Uiso 1 2 i calc R . .
C31 C 0.1112(7) -0.0135(7) -0.6848(6) 0.113(2) Uani 1 2 i d . . .
H31 H 0.0874 -0.0783 -0.7387 0.135 Uiso 1 2 i calc R B .
C32 C 0.1363(7) -0.0535(6) -0.6014(6) 0.111(2) Uani 1 2 i d . B .
H32A H 0.2239 -0.0746 -0.5982 0.133 Uiso 1 2 i calc R . .
H32B H 0.0606 -0.1111 -0.6102 0.133 Uiso 1 2 i calc R . .
H32C H 0.1409 -0.0010 -0.5414 0.133 Uiso 1 2 i calc R . .
C33 C 0.2174(9) 0.0391(8) -0.7147(10) 0.206(6) Uani 1 2 i d . B .
H33A H 0.2544 0.1061 -0.6677 0.248 Uiso 1 2 i calc R . .
H33B H 0.1811 0.0451 -0.7779 0.248 Uiso 1 2 i calc R . .
H33C H 0.2913 0.0028 -0.7195 0.248 Uiso 1 2 i calc R . .
C42 C -0.2410(4) 0.5647(4) -0.3910(3) 0.0521(10) Uani 1 2 i d . . .
C43 C -0.2850(5) 0.6562(4) -0.3803(4) 0.0637(12) Uani 1 2 i d . . .
H43 H -0.2239 0.7140 -0.3827 0.076 Uiso 1 2 i calc R . .
C44 C -0.4167(6) 0.6608(4) -0.3663(4) 0.0712(14) Uani 1 2 i d . . .
H44 H -0.4461 0.7216 -0.3594 0.085 Uiso 1 2 i calc R . .
C45 C -0.6473(6) 0.5733(5) -0.3459(4) 0.0741(15) Uani 1 2 i d . . .
H45 H -0.6814 0.6323 -0.3392 0.089 Uiso 1 2 i calc R . .
C46 C -0.7298(5) 0.4894(5) -0.3403(4) 0.0746(16) Uani 1 2 i d . . .
H46 H -0.8180 0.4919 -0.3262 0.090 Uiso 1 2 i calc R . .
C47 C -0.7685(5) 0.3060(5) -0.3522(4) 0.0790(16) Uani 1 2 i d . . .
H47 H -0.8580 0.3050 -0.3394 0.095 Uiso 1 2 i calc R . .
C48 C -0.7192(5) 0.2198(5) -0.3679(4) 0.0806(16) Uani 1 2 i d . . .
H48 H -0.7758 0.1593 -0.3670 0.097 Uiso 1 2 i calc R . .
C49 C -0.5842(5) 0.2209(4) -0.3853(4) 0.0620(12) Uani 1 2 i d . . .
C51 C -0.5499(4) 0.3927(4) -0.3723(3) 0.0509(10) Uani 1 2 i d . . .
C52 C -0.6850(5) 0.3963(4) -0.3554(3) 0.0638(13) Uani 1 2 i d . . .
C53 C -0.5071(5) 0.5750(4) -0.3623(3) 0.0562(12) Uani 1 2 i d . . .
C54 C -0.4592(4) 0.4844(4) -0.3753(3) 0.0491(10) Uani 1 2 i d . . .
C55 C -0.0946(5) 0.5599(4) -0.4048(4) 0.0687(13) Uani 1 2 i d . . .
H55A H -0.0367 0.5618 -0.3441 0.082 Uiso 1 2 i calc R . .
H55B H -0.0551 0.6173 -0.4242 0.082 Uiso 1 2 i calc R . .
H55C H -0.0984 0.4974 -0.4550 0.082 Uiso 1 2 i calc R . .
C56 C -0.5284(6) 0.1271(4) -0.4047(5) 0.0811(16) Uani 1 2 i d . . .
H56A H -0.4934 0.1173 -0.4639 0.097 Uiso 1 2 i calc R . .
H56B H -0.6026 0.0690 -0.4122 0.097 Uiso 1 2 i calc R . .
H56C H -0.4531 0.1343 -0.3504 0.097 Uiso 1 2 i calc R . .
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'
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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd N41 123.59(12) . . ?
O1 Cd O22 103.05(13) . . ?
N41 Cd O22 123.65(13) . . ?
O1 Cd N50 89.20(12) . . ?
N41 Cd N50 73.49(13) . . ?
O22 Cd N50 142.03(14) . . ?
O1 Cd O21 120.47(13) . . ?
N41 Cd O21 112.29(12) . . ?
O22 Cd O21 54.62(12) . . ?
N50 Cd O21 88.08(12) . . ?
O1 Cd O2 55.07(11) . . ?
N41 Cd O2 96.19(12) . . ?
O22 Cd O2 85.26(13) . . ?
N50 Cd O2 129.43(12) . . ?
O21 Cd O2 138.95(11) . . ?
O1 Cd C21 111.79(13) . . ?
N41 Cd C21 124.37(12) . . ?
O22 Cd C21 27.77(13) . . ?
N50 Cd C21 114.37(15) . . ?
O21 Cd C21 27.12(13) . . ?
O2 Cd C21 112.01(14) . . ?
O1 Cd C1 27.54(13) . . ?
N41 Cd C1 111.55(13) . . ?
O22 Cd C1 95.00(13) . . ?
N50 Cd C1 110.24(13) . . ?
O21 Cd C1 135.70(13) . . ?
O2 Cd C1 27.54(13) . . ?
C21 Cd C1 115.27(13) . . ?
C1 O1 Cd 96.6(3) . . ?
C1 O2 Cd 87.5(3) . . ?
C21 O21 Cd 89.5(3) . . ?
C21 O22 Cd 94.2(3) . . ?
C42 N41 C54 119.9(4) . . ?
C42 N41 Cd 125.5(3) . . ?
C54 N41 Cd 114.5(3) . . ?
C49 N50 C51 119.8(4) . . ?
C49 N50 Cd 126.0(3) . . ?
C51 N50 Cd 113.8(3) . . ?
O2 C1 O1 120.9(4) . . ?
O2 C1 C2 119.9(4) . . ?
O1 C1 C2 119.2(4) . . ?
O2 C1 Cd 65.0(2) . . ?
O1 C1 Cd 55.9(2) . . ?
C2 C1 Cd 175.0(4) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 121.5(4) . . ?
C7 C2 C1 119.1(4) . . ?
O3 C3 C2 123.1(5) . . ?
O3 C3 C4 115.6(5) . . ?
C2 C3 C4 121.3(4) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C11 121.2(5) . . ?
C5 C4 C11 121.2(4) . . ?
C6 C5 C4 122.7(2) . . ?
C5 C6 C7 118.8 . . ?
C5 C6 C8 122.0(3) . . ?
C7 C6 C8 119.2(3) . . ?
O7 C7 C6 117.7(4) . . ?
O7 C7 C2 122.3(5) . . ?
C6 C7 C2 120.1(2) . . ?
C10 C8 C9 110.6(9) . . ?
C10 C8 C6 114.3(7) . . ?
C9 C8 C6 110.3(7) . . ?
C13 C11 C12 108.3(5) . . ?
C13 C11 C4 110.4(5) . . ?
C12 C11 C4 114.9(5) . . ?
O21 C21 O22 120.5(5) . . ?
O21 C21 C22 119.9(5) . . ?
O22 C21 C22 119.6(4) . . ?
O21 C21 Cd 63.3(3) . . ?
O22 C21 Cd 58.0(2) . . ?
C22 C21 Cd 168.5(3) . . ?
C27 C22 C23 118.1(4) . . ?
C27 C22 C21 121.3(4) . . ?
C23 C22 C21 120.5(4) . . ?
O23 C23 C24 118.6(5) . . ?
O23 C23 C22 120.4(5) . . ?
C24 C23 C22 120.9(5) . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C31 121.0(5) . . ?
C23 C24 C31 121.1(6) . . ?
C24 C25 C26 123.8(5) . . ?
C25 C26 C27 117.3(5) . . ?
C25 C26 C28 122.7(6) . . ?
C27 C26 C28 120.0(6) . . ?
O27 C27 C22 119.6(6) . . ?
O27 C27 C26 118.5(6) . . ?
C22 C27 C26 121.9(5) . . ?
C30 C28 C29 118.3(8) . . ?
C30 C28 C26 113.6(8) . . ?
C29 C28 C26 111.6(7) . . ?
C33 C31 C32 123.1(8) . . ?
C33 C31 C24 116.5(6) . . ?
C32 C31 C24 113.3(5) . . ?
N41 C42 C43 121.2(4) . . ?
N41 C42 C55 118.6(4) . . ?
C43 C42 C55 120.2(4) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C53 119.9(5) . . ?
C46 C45 C53 121.7(5) . . ?
C45 C46 C52 121.0(4) . . ?
C48 C47 C52 120.0(4) . . ?
C47 C48 C49 120.4(5) . . ?
N50 C49 C48 120.6(5) . . ?
N50 C49 C56 117.7(4) . . ?
C48 C49 C56 121.6(5) . . ?
N50 C51 C52 122.3(4) . . ?
N50 C51 C54 118.9(3) . . ?
C52 C51 C54 118.8(4) . . ?
C47 C52 C51 116.8(5) . . ?
C47 C52 C46 123.2(4) . . ?
C51 C52 C46 120.0(5) . . ?
C44 C53 C54 118.0(4) . . ?
C44 C53 C45 123.7(5) . . ?
C54 C53 C45 118.3(5) . . ?
N41 C54 C53 120.9(4) . . ?
N41 C54 C51 119.0(4) . . ?
C53 C54 C51 120.0(4) . . ?
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
Cd O1 2.256(3) . ?
Cd N41 2.284(4) . ?
Cd O22 2.296(3) . ?
Cd N50 2.328(3) . ?
Cd O21 2.412(4) . ?
Cd O2 2.455(3) . ?
Cd C21 2.699(5) . ?
Cd C1 2.707(5) . ?
O1 C1 1.260(6) . ?
O2 C1 1.253(6) . ?
O3 C3 1.333(7) . ?
O7 C7 1.352(9) . ?
O21 C21 1.231(6) . ?
O22 C21 1.261(6) . ?
O23 C23 1.321(8) . ?
O27 C27 1.333(8) . ?
N41 C42 1.309(6) . ?
N41 C54 1.371(5) . ?
N50 C49 1.323(6) . ?
N50 C51 1.350(6) . ?
C1 C2 1.490(6) . ?
C2 C3 1.383(6) . ?
C2 C7 1.404(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.391(6) . ?
C4 C11 1.510(7) . ?
C5 C6 1.3771 . ?
C6 C7 1.3811 . ?
C6 C8 1.526(7) . ?
C8 C10 1.410(11) . ?
C8 C9 1.511(12) . ?
C11 C13 1.490(8) . ?
C11 C12 1.505(8) . ?
C21 C22 1.491(7) . ?
C22 C27 1.380(7) . ?
C22 C23 1.402(6) . ?
C23 C24 1.392(7) . ?
C24 C25 1.360(8) . ?
C24 C31 1.530(7) . ?
C25 C26 1.372(8) . ?
C26 C27 1.389(7) . ?
C26 C28 1.533(9) . ?
C28 C30 1.393(12) . ?
C28 C29 1.474(11) . ?
C31 C33 1.369(10) . ?
C31 C32 1.469(9) . ?
C42 C43 1.398(6) . ?
C42 C55 1.501(6) . ?
C43 C44 1.358(7) . ?
C44 C53 1.382(7) . ?
C45 C46 1.334(8) . ?
C45 C53 1.438(7) . ?
C46 C52 1.418(7) . ?
C47 C48 1.354(8) . ?
C47 C52 1.395(8) . ?
C48 C49 1.394(7) . ?
C49 C56 1.484(7) . ?
C51 C52 1.401(6) . ?
C51 C54 1.442(6) . ?
C53 C54 1.404(6) . ?
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
O3 H3 O2 0.82 1.94 2.617(6) 139.3 .
O7 H7 O1 0.82 1.79 2.522(10) 147.3 .
O23 H23 O22 0.82 1.83 2.542(7) 145.1 .
O27 H27 O21 0.82 1.81 2.541(9) 148.2 .
C30 H30B O7 0.96 2.23 3.153(16) 162.1 2_454
