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#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/82/7038278.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_7038278
loop_
_publ_author_name
'de Campos, Nathália R'
'Ribeiro, Marcos A.'
'Oliveira, Willian X. C.'
'Reis, Daniella O.'
'Stumpf, Humberto O.'
'Doriguetto, Antônio C'
'Machado, Flávia C'
'Pinheiro, Carlos B.'
'Lloret, Francesc'
'Julve, Miguel'
'Cano, Joan'
'Marinho, Maria V.'
_publ_section_title
;
 Magneto-structural versatility of copper(ii)-3-phenylpropionate
 coordination polymers with N-donor coligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              172
_journal_page_last               189
_journal_paper_doi               10.1039/c5dt03401a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C52 H52 Cu2 N10 Na2 O16'
_chemical_formula_weight         1246.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.185(5)
_cell_angle_beta                 90.782(5)
_cell_angle_gamma                104.175(5)
_cell_formula_units_Z            1
_cell_length_a                   10.024(5)
_cell_length_b                   10.824(5)
_cell_length_c                   12.846(5)
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.4033
_cell_measurement_theta_min      3.4686
_cell_volume                     1339.3(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41602
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Tue Oct 29 20:46:45 2013'
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.1803
_exptl_crystal_size_mid          0.1156
_exptl_crystal_size_min          0.0523
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+5.1619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3535
_reflns_number_total             4695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03401a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H26 Cu N5 Na O8'
_cod_original_formula_weight         623.05
_cod_original_formula_units_Z            2
_cod_database_code               7038278
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.36511(6) 0.05642(6) 0.03248(5) 0.0294(2) Uani 1 1 d . .
Na1 Na 0.80016(17) -0.25723(15) 0.10849(13) 0.0210(4) Uani 1 1 d . .
O3 O 0.5111(3) -0.0571(3) 0.0856(2) 0.0174(6) Uani 1 1 d . .
O1 O 0.4791(3) 0.2154(3) 0.1039(2) 0.0225(7) Uani 1 1 d . .
O4 O 0.6624(3) -0.1296(3) 0.1715(2) 0.0246(7) Uani 1 1 d . .
O2 O 0.3396(3) 0.3197(3) 0.0386(2) 0.0280(7) Uani 1 1 d . .
O5 O 0.8389(5) -0.3039(4) 0.2883(3) 0.0497(11) Uani 1 1 d . .
O6 O 0.9104(4) -0.4161(3) 0.1614(3) 0.0426(9) Uani 1 1 d . .
N3 N 0.2235(4) -0.1006(3) -0.0362(3) 0.0169(7) Uani 1 1 d . .
N1 N 0.2162(3) 0.0511(3) 0.1389(3) 0.0176(7) Uani 1 1 d . .
O7 O 0.9313(5) -0.4557(4) 0.3218(3) 0.0563(12) Uani 1 1 d . .
N2 N -0.0154(4) -0.0593(3) 0.1626(3) 0.0220(8) Uani 1 1 d . .
N4 N -0.0082(4) -0.2179(4) -0.0203(3) 0.0249(9) Uani 1 1 d . .
C5 C 0.1037(4) -0.1266(4) 0.0117(3) 0.0184(9) Uani 1 1 d . .
N5 N 0.8943(5) -0.3919(4) 0.2583(3) 0.0347(10) Uani 1 1 d . .
C9 C 0.5524(4) -0.0998(4) 0.1666(3) 0.0167(9) Uani 1 1 d . .
C8 C 0.2320(5) -0.1778(4) -0.1249(3) 0.0211(9) Uani 1 1 d . .
H8 H 0.3134 -0.1640 -0.1606 0.025 Uiso 1 1 calc R U
C1 C 0.1001(4) -0.0404(4) 0.1108(3) 0.0172(9) Uani 1 1 d . .
C10 C 0.4567(5) -0.1108(4) 0.2576(3) 0.0243(10) Uani 1 1 d . .
H10A H 0.3821 -0.1875 0.2410 0.029 Uiso 1 1 calc R U
H10B H 0.4168 -0.0373 0.2657 0.029 Uiso 1 1 calc R U
C20 C 0.4781(5) 0.5356(4) 0.1948(4) 0.0306(11) Uani 1 1 d . .
H20A H 0.4099 0.5566 0.1505 0.037 Uiso 1 1 calc R U
H20B H 0.5467 0.6147 0.2189 0.037 Uiso 1 1 calc R U
C18 C 0.4466(5) 0.3184(4) 0.0868(3) 0.0213(10) Uani 1 1 d . .
C3 C 0.1009(5) 0.1156(4) 0.2876(3) 0.0256(10) Uani 1 1 d . .
H3 H 0.1011 0.1694 0.3501 0.031 Uiso 1 1 calc R U
C11 C 0.5285(5) -0.1174(4) 0.3614(3) 0.0264(10) Uani 1 1 d . .
H11A H 0.4595 -0.1326 0.4136 0.032 Uiso 1 1 calc R U
H11B H 0.5684 -0.1909 0.3524 0.032 Uiso 1 1 calc R U
C19 C 0.5475(5) 0.4432(4) 0.1295(4) 0.0253(10) Uani 1 1 d . .
H19A H 0.5913 0.4840 0.0714 0.030 Uiso 1 1 calc R U
H19B H 0.6186 0.4251 0.1728 0.030 Uiso 1 1 calc R U
C26 C 0.2791(6) 0.4996(5) 0.3161(4) 0.0349(12) Uani 1 1 d . .
H26 H 0.2355 0.5439 0.2747 0.042 Uiso 1 1 calc R U
C2 C 0.2164(5) 0.1294(4) 0.2279(3) 0.0232(10) Uani 1 1 d . .
H2 H 0.2950 0.1940 0.2501 0.028 Uiso 1 1 calc R U
C6 C 0.0022(5) -0.2934(4) -0.1096(4) 0.0277(10) Uani 1 1 d . .
H6 H -0.0739 -0.3589 -0.1358 0.033 Uiso 1 1 calc R U
C13 C 0.6421(5) 0.1241(4) 0.3836(3) 0.0277(10) Uani 1 1 d . .
H13 H 0.5731 0.1356 0.3395 0.033 Uiso 1 1 calc R U
C4 C -0.0140(5) 0.0199(4) 0.2517(3) 0.0254(10) Uani 1 1 d . .
H4 H -0.0928 0.0100 0.2903 0.030 Uiso 1 1 calc R U
C7 C 0.1214(5) -0.2774(4) -0.1637(3) 0.0255(10) Uani 1 1 d . .
H7 H 0.1272 -0.3320 -0.2244 0.031 Uiso 1 1 calc R U
C23 C 0.4065(6) 0.3664(5) 0.4381(4) 0.0376(13) Uani 1 1 d . .
H23 H 0.4503 0.3220 0.4794 0.045 Uiso 1 1 calc R U
C21 C 0.4080(5) 0.4806(4) 0.2901(4) 0.0274(11) Uani 1 1 d . .
C15 C 0.8467(6) 0.2156(5) 0.4931(4) 0.0355(12) Uani 1 1 d . .
H15 H 0.9147 0.2866 0.5229 0.043 Uiso 1 1 calc R U
C16 C 0.8472(6) 0.0937(5) 0.5137(4) 0.0388(13) Uani 1 1 d . .
H16 H 0.9167 0.0828 0.5578 0.047 Uiso 1 1 calc R U
C14 C 0.7433(6) 0.2300(5) 0.4273(4) 0.0343(12) Uani 1 1 d . .
H14 H 0.7416 0.3114 0.4122 0.041 Uiso 1 1 calc R U
C22 C 0.4690(6) 0.4126(5) 0.3518(4) 0.0339(12) Uani 1 1 d . .
H22 H 0.5540 0.3977 0.3345 0.041 Uiso 1 1 calc R U
C12 C 0.6411(5) 0.0006(4) 0.4041(3) 0.0256(10) Uani 1 1 d . .
C17 C 0.7472(5) -0.0120(5) 0.4705(4) 0.0324(11) Uani 1 1 d . .
H17 H 0.7502 -0.0931 0.4856 0.039 Uiso 1 1 calc R U
C24 C 0.2789(6) 0.3853(5) 0.4645(4) 0.0382(13) Uani 1 1 d . .
H24 H 0.2363 0.3530 0.5227 0.046 Uiso 1 1 calc R U
C25 C 0.2155(6) 0.4523(5) 0.4037(4) 0.0379(13) Uani 1 1 d . .
H25 H 0.1301 0.4661 0.4211 0.045 Uiso 1 1 calc R U
O8 O 0.1790(8) 0.6094(9) 0.0703(7) 0.142(3) Uani 1 1 d D .
H8B H 0.197(9) 0.642(5) 0.009(2) 0.213 Uiso 1 1 d D U
H8A H 0.090(3) 0.610(9) 0.078(7) 0.213 Uiso 1 1 d D U
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'
Na Na 0.0362 0.0249 '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'
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
O1 Cu1 O3 92.28(12) . 2_655
O1 Cu1 N3 172.18(14) . .
O3 Cu1 N3 93.63(13) 2_655 .
O1 Cu1 N1 92.87(13) . .
O3 Cu1 N1 172.13(13) 2_655 .
N3 Cu1 N1 80.73(14) . .
O1 Cu1 O3 91.62(12) . .
O3 Cu1 O3 78.09(12) 2_655 .
N3 Cu1 O3 94.60(12) . .
N1 Cu1 O3 107.69(12) . .
O1 Cu1 Cu1 92.48(10) . 2_655
O3 Cu1 Cu1 42.35(8) 2_655 2_655
N3 Cu1 Cu1 95.34(11) . 2_655
N1 Cu1 Cu1 143.18(10) . 2_655
O3 Cu1 Cu1 35.73(7) . 2_655
O2 Na1 O4 88.97(13) 2_655 .
O2 Na1 O6 115.82(14) 2_655 .
O4 Na1 O6 140.74(14) . .
O2 Na1 O5 144.29(15) 2_655 .
O4 Na1 O5 89.76(13) . .
O6 Na1 O5 52.08(13) . .
O2 Na1 N2 130.98(13) 2_655 1_655
O4 Na1 N2 82.62(13) . 1_655
O6 Na1 N2 99.90(14) . 1_655
O5 Na1 N2 84.12(14) . 1_655
O2 Na1 N4 84.13(13) 2_655 1_655
O4 Na1 N4 130.08(13) . 1_655
O6 Na1 N4 84.64(14) . 1_655
O5 Na1 N4 122.45(15) . 1_655
N2 Na1 N4 66.20(12) 1_655 1_655
O2 Na1 N5 133.68(13) 2_655 .
O4 Na1 N5 115.09(14) . .
O6 Na1 N5 26.23(12) . .
O5 Na1 N5 25.86(12) . .
N2 Na1 N5 92.62(13) 1_655 .
N4 Na1 N5 104.74(14) 1_655 .
C9 O3 Cu1 113.7(3) . 2_655
C9 O3 Cu1 143.0(3) . .
Cu1 O3 Cu1 101.91(12) 2_655 .
C18 O1 Cu1 116.4(3) . .
C9 O4 Na1 149.2(3) . .
C18 O2 Na1 149.1(3) . 2_655
N5 O5 Na1 93.8(3) . .
N5 O6 Na1 95.8(3) . .
C5 N3 C8 116.5(4) . .
C5 N3 Cu1 114.8(3) . .
C8 N3 Cu1 128.6(3) . .
C2 N1 C1 117.0(4) . .
C2 N1 Cu1 129.0(3) . .
C1 N1 Cu1 113.9(3) . .
C1 N2 C4 116.3(4) . .
C1 N2 Na1 118.7(3) . 1_455
C4 N2 Na1 123.9(3) . 1_455
C5 N4 C6 115.4(4) . .
C5 N4 Na1 116.7(3) . 1_455
C6 N4 Na1 126.8(3) . 1_455
N4 C5 N3 127.0(4) . .
N4 C5 C1 118.3(4) . .
N3 C5 C1 114.6(4) . .
O5 N5 O7 120.9(5) . .
O5 N5 O6 118.3(4) . .
O7 N5 O6 120.8(4) . .
O5 N5 Na1 60.4(2) . .
O7 N5 Na1 177.1(3) . .
O6 N5 Na1 58.0(2) . .
O4 C9 O3 122.8(4) . .
O4 C9 C10 121.0(4) . .
O3 C9 C10 116.2(4) . .
N3 C8 C7 120.7(4) . .
N3 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
N2 C1 N1 126.1(4) . .
N2 C1 C5 118.3(4) . .
N1 C1 C5 115.6(4) . .
C9 C10 C11 113.3(4) . .
C9 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C19 C20 C21 113.1(4) . .
C19 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
O2 C18 O1 123.7(4) . .
O2 C18 C19 120.0(4) . .
O1 C18 C19 116.3(4) . .
C4 C3 C2 117.9(4) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C12 C11 C10 116.0(4) . .
C12 C11 H11A 108.3 . .
C10 C11 H11A 108.3 . .
C12 C11 H11B 108.3 . .
C10 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C18 C19 C20 112.3(4) . .
C18 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
C18 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C25 C26 C21 120.3(5) . .
C25 C26 H26 119.9 . .
C21 C26 H26 119.9 . .
N1 C2 C3 120.8(4) . .
N1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
N4 C6 C7 122.3(4) . .
N4 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C14 C13 C12 121.6(5) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
N2 C4 C3 121.8(4) . .
N2 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C6 C7 C8 117.9(4) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
C22 C23 C24 120.6(5) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C22 C21 C26 118.6(5) . .
C22 C21 C20 121.8(5) . .
C26 C21 C20 119.7(4) . .
C14 C15 C16 118.6(5) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 121.3(5) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C15 C14 C13 120.4(5) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C23 C22 C21 121.1(5) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C13 C12 C17 117.1(4) . .
C13 C12 C11 123.1(4) . .
C17 C12 C11 119.7(4) . .
C16 C17 C12 121.0(5) . .
C16 C17 H17 119.5 . .
C12 C17 H17 119.5 . .
C25 C24 C23 119.3(5) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 120.1(5) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
H8B O8 H8A 102.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.929(3) .
Cu1 O3 1.973(3) 2_655
Cu1 N3 2.023(3) .
Cu1 N1 2.033(4) .
Cu1 O3 2.276(3) .
Cu1 Cu1 3.3054(18) 2_655
Na1 O2 2.266(3) 2_655
Na1 O4 2.271(4) .
Na1 O6 2.418(4) .
Na1 O5 2.470(4) .
Na1 N2 2.479(4) 1_655
Na1 N4 2.544(4) 1_655
Na1 N5 2.836(5) .
O3 C9 1.293(5) .
O3 Cu1 1.973(3) 2_655
O1 C18 1.278(5) .
O4 C9 1.225(5) .
O2 C18 1.235(5) .
O2 Na1 2.266(3) 2_655
O5 N5 1.240(6) .
O6 N5 1.260(6) .
N3 C5 1.341(5) .
N3 C8 1.343(5) .
N1 C2 1.335(5) .
N1 C1 1.342(5) .
O7 N5 1.240(5) .
N2 C1 1.327(5) .
N2 C4 1.339(6) .
N2 Na1 2.479(4) 1_455
N4 C5 1.321(5) .
N4 C6 1.344(6) .
N4 Na1 2.544(4) 1_455
C5 C1 1.488(6) .
C9 C10 1.520(6) .
C8 C7 1.381(6) .
C8 H8 0.9300 .
C10 C11 1.524(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C20 C19 1.528(7) .
C20 C21 1.533(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C18 C19 1.509(6) .
C3 C4 1.377(6) .
C3 C2 1.385(6) .
C3 H3 0.9300 .
C11 C12 1.518(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C26 C25 1.392(8) .
C26 C21 1.396(7) .
C26 H26 0.9300 .
C2 H2 0.9300 .
C6 C7 1.375(7) .
C6 H6 0.9300 .
C13 C14 1.383(7) .
C13 C12 1.392(7) .
C13 H13 0.9300 .
C4 H4 0.9300 .
C7 H7 0.9300 .
C23 C22 1.370(7) .
C23 C24 1.384(8) .
C23 H23 0.9300 .
C21 C22 1.377(7) .
C15 C14 1.379(8) .
C15 C16 1.380(8) .
C15 H15 0.9300 .
C16 C17 1.373(7) .
C16 H16 0.9300 .
C14 H14 0.9300 .
C22 H22 0.9300 .
C12 C17 1.398(7) .
C17 H17 0.9300 .
C24 C25 1.377(8) .
C24 H24 0.9300 .
C25 H25 0.9300 .
O8 H8B 0.9001(11) .
O8 H8A 0.9001(11) .
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
C8 H8 O3 0.93 2.66 3.128(5) 112.1 2_655
C8 H8 O1 0.93 2.41 3.034(6) 124.7 2_655
C19 H19A O2 0.97 2.66 3.545(6) 152.6 2_665
C2 H2 O1 0.93 2.64 3.102(6) 111.2 .
C7 H7 O7 0.93 2.41 3.241(6) 149.4 2_645
C8 H8 O3 0.93 2.66 3.128(5) 112.1 2_655
C8 H8 O1 0.93 2.41 3.034(6) 124.7 2_655
C19 H19A O2 0.97 2.66 3.545(6) 152.6 2_665
C2 H2 O1 0.93 2.64 3.102(6) 111.2 .
C7 H7 O7 0.93 2.41 3.241(6) 149.4 2_645
O8 H8A O6 0.9001(11) 2.09(4) 2.915(9) 152(9) 1_465
O8 H8B O6 0.9001(11) 3.04(6) 3.390(11) 105(4) 2_655
