#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180514 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/83/7218383.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_7218383
loop_
_publ_author_name
'Hazra, Susanta'
'Mukherjee, Sanghamitra'
'Guedes da Silva, M. Fátima C.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 A cyclic tetranuclear cuboid type copper(ii) complex doubly supported by
 cyclohexane-1,4-dicarboxylate: molecular and supramolecular structure and
 cyclohexane oxidation activity
;
_journal_issue                   89
_journal_name_full               'RSC Adv.'
_journal_page_first              48449
_journal_paper_doi               10.1039/C4RA06986B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C64 H56 Cu4 N8 O20 S4, 2(H2 O)'
_chemical_formula_sum            'C64 H60 Cu4 N8 O22 S4'
_chemical_formula_weight         1675.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.704(3)
_cell_angle_beta                 95.764(2)
_cell_angle_gamma                95.945(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6702(6)
_cell_length_b                   14.5121(10)
_cell_length_c                   15.1558(11)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.39
_cell_volume                     1715.4(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22514
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4152
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06986b2.cif
_cod_data_source_block           1
_cod_database_code               7218383
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
Cu1 Cu 0.37301(6) 0.22130(3) 0.74763(3) 0.03560(14) Uani 1 1 d .
Cu2 Cu 0.23567(6) 0.20540(3) 0.94512(3) 0.03512(14) Uani 1 1 d .
S2 S -0.00811(13) 0.05734(8) 0.77600(8) 0.0412(3) Uani 1 1 d .
S1 S 0.37243(15) 0.34235(9) 0.58608(10) 0.0562(3) Uani 1 1 d .
O21 O 0.1117(3) 0.15031(19) 0.81287(19) 0.0418(7) Uani 1 1 d .
O22 O -0.1187(3) 0.0649(2) 0.8419(2) 0.0554(8) Uani 1 1 d .
O23 O -0.0747(4) 0.0300(2) 0.6764(2) 0.0584(9) Uani 1 1 d .
O43 O 0.3175(3) 0.34908(19) 0.83017(19) 0.0427(7) Uani 1 1 d .
O44 O 0.2406(3) 0.34507(19) 0.96462(19) 0.0376(6) Uani 1 1 d .
C42 C 0.7386(4) 0.2809(3) 0.9744(3) 0.0352(9) Uani 1 1 d .
H42 H 0.7921 0.2240 0.9724 0.042 Uiso 1 1 calc R
N1 N 0.1933(4) 0.1966(2) 0.6444(2) 0.0343(7) Uani 1 1 d .
C47 C 0.7884(4) 0.4477(3) 0.9579(3) 0.0335(9) Uani 1 1 d .
H47A H 0.6872 0.4349 0.9179 0.040 Uiso 1 1 calc R
H47B H 0.8624 0.4880 0.9384 0.040 Uiso 1 1 calc R
C45 C 0.7746(4) 0.5065(3) 1.0651(3) 0.0289(8) Uani 1 1 d .
H45 H 0.8783 0.5151 1.1023 0.035 Uiso 1 1 calc R
O42 O 0.4755(3) 0.1922(2) 0.9335(2) 0.0520(8) Uani 1 1 d .
O11 O 0.4669(3) 0.3156(2) 0.6534(2) 0.0578(8) Uani 1 1 d .
N4 N 0.2578(4) 0.2466(3) 1.0896(3) 0.0445(9) Uani 1 1 d .
C44 C 0.6619(5) 0.4412(3) 1.0965(3) 0.0360(9) Uani 1 1 d .
H44A H 0.6555 0.4780 1.1651 0.043 Uiso 1 1 calc R
H44B H 0.5578 0.4289 1.0598 0.043 Uiso 1 1 calc R
O41 O 0.5684(3) 0.2446(2) 0.8281(2) 0.0457(7) Uani 1 1 d .
C11 C 0.1787(5) 0.1108(3) 0.5712(3) 0.0387(10) Uani 1 1 d .
H11 H 0.1048 0.0939 0.5160 0.046 Uiso 1 1 calc R
C41 C 0.5820(5) 0.2362(3) 0.9080(3) 0.0349(9) Uani 1 1 d .
C2 C 0.1819(5) 0.3511(3) 0.6211(3) 0.0443(10) Uani 1 1 d .
C12 C 0.2832(5) 0.0402(3) 0.5779(3) 0.0350(9) Uani 1 1 d .
C22 C 0.0981(5) -0.0397(3) 0.7759(3) 0.0425(10) Uani 1 1 d .
C1 C 0.1075(5) 0.2755(3) 0.6429(3) 0.0371(9) Uani 1 1 d .
N3 N 0.3884(4) 0.0787(2) 0.6601(2) 0.0354(8) Uani 1 1 d .
C46 C 0.2658(4) 0.3881(3) 0.9082(3) 0.0291(8) Uani 1 1 d .
N2 N 0.2095(4) 0.0647(2) 0.9452(3) 0.0395(8) Uani 1 1 d .
O12 O 0.3413(5) 0.2610(3) 0.4885(3) 0.0857(12) Uani 1 1 d .
C48 C 0.8440(4) 0.3469(3) 0.9422(3) 0.0419(10) Uani 1 1 d .
H48A H 0.8493 0.3098 0.8734 0.050 Uiso 1 1 calc R
H48B H 0.9491 0.3607 0.9779 0.050 Uiso 1 1 calc R
C31 C 0.2226(5) 0.0681(3) 1.0312(3) 0.0509(12) Uani 1 1 d .
H31 H 0.2136 0.0083 1.0405 0.061 Uiso 1 1 calc R
O13 O 0.4301(5) 0.4393(3) 0.5886(4) 0.1102(17) Uani 1 1 d .
C21 C 0.1940(5) -0.0284(3) 0.8599(3) 0.0435(10) Uani 1 1 d .
C32 C 0.2515(5) 0.1659(4) 1.1138(3) 0.0495(11) Uani 1 1 d .
C43 C 0.7151(5) 0.3405(3) 1.0799(3) 0.0453(10) Uani 1 1 d .
H43A H 0.8131 0.3528 1.1228 0.054 Uiso 1 1 calc R
H43B H 0.6376 0.2997 1.0967 0.054 Uiso 1 1 calc R
C6 C -0.0383(5) 0.2812(3) 0.6727(3) 0.0507(11) Uani 1 1 d .
H6 H -0.0846 0.2319 0.6905 0.061 Uiso 1 1 calc R
C23 C 0.0849(6) -0.1287(3) 0.6920(4) 0.0603(13) Uani 1 1 d .
H23 H 0.0191 -0.1371 0.6360 0.072 Uiso 1 1 calc R
C14 C 0.3864(6) -0.1144(3) 0.5209(3) 0.0561(13) Uani 1 1 d .
H14 H 0.3859 -0.1799 0.4739 0.067 Uiso 1 1 calc R
C3 C 0.1042(6) 0.4305(4) 0.6249(4) 0.0678(15) Uani 1 1 d .
H3 H 0.1512 0.4813 0.6092 0.081 Uiso 1 1 calc R
C15 C 0.4923(6) -0.0752(3) 0.6048(3) 0.0571(13) Uani 1 1 d .
H15 H 0.5653 -0.1137 0.6155 0.069 Uiso 1 1 calc R
C13 C 0.2797(5) -0.0553(3) 0.5066(3) 0.0507(11) Uani 1 1 d .
H13 H 0.2070 -0.0800 0.4497 0.061 Uiso 1 1 calc R
C35 C 0.3148(6) 0.3564(4) 1.2569(4) 0.0679(14) Uani 1 1 d .
H35 H 0.3385 0.4225 1.3055 0.081 Uiso 1 1 calc R
C36 C 0.2900(5) 0.3396(4) 1.1603(3) 0.0542(12) Uani 1 1 d .
H36 H 0.2961 0.3952 1.1443 0.065 Uiso 1 1 calc R
C16 C 0.4903(5) 0.0216(3) 0.6733(3) 0.0494(11) Uani 1 1 d .
H16 H 0.5624 0.0478 0.7306 0.059 Uiso 1 1 calc R
C26 C 0.2800(6) -0.1060(4) 0.8581(4) 0.0646(14) Uani 1 1 d .
H26 H 0.3455 -0.0990 0.9136 0.078 Uiso 1 1 calc R
C4 C -0.0419(6) 0.4347(4) 0.6515(4) 0.0778(17) Uani 1 1 d .
H4 H -0.0933 0.4884 0.6535 0.093 Uiso 1 1 calc R
C5 C -0.1140(6) 0.3611(4) 0.6755(4) 0.0697(15) Uani 1 1 d .
H5 H -0.2133 0.3651 0.6935 0.084 Uiso 1 1 calc R
C25 C 0.2657(7) -0.1926(4) 0.7727(5) 0.0743(16) Uani 1 1 d .
H25 H 0.3234 -0.2438 0.7707 0.089 Uiso 1 1 calc R
C34 C 0.3042(7) 0.2749(5) 1.2807(4) 0.0748(16) Uani 1 1 d .
H34 H 0.3179 0.2852 1.3458 0.090 Uiso 1 1 calc R
C24 C 0.1680(8) -0.2045(4) 0.6907(5) 0.0804(18) Uani 1 1 d .
H24 H 0.1580 -0.2642 0.6341 0.096 Uiso 1 1 calc R
C33 C 0.2734(6) 0.1787(4) 1.2090(4) 0.0674(15) Uani 1 1 d .
H33 H 0.2674 0.1226 1.2243 0.081 Uiso 1 1 calc R
O10 O 0.3381(7) 0.6028(5) 0.5556(6) 0.155(2) Uani 1 1 d D
H10A H 0.402(10) 0.640(7) 0.533(8) 0.233 Uiso 1 1 d D
H10B H 0.3638 0.5647 0.5835 0.233 Uiso 1 1 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'
S S 0.1246 0.1234 '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
O41 Cu1 O43 93.21(12) . .
O41 Cu1 N3 95.01(13) . .
O43 Cu1 N3 169.20(13) . .
O41 Cu1 N1 169.17(13) . .
O43 Cu1 N1 91.85(12) . .
N3 Cu1 N1 81.25(13) . .
O44 Cu2 O21 93.93(11) . .
O44 Cu2 N4 90.67(13) . .
O21 Cu2 N4 152.79(13) . .
O44 Cu2 N2 169.76(12) . .
O21 Cu2 N2 90.90(12) . .
N4 Cu2 N2 80.98(14) . .
O44 Cu2 O42 99.61(11) . .
O21 Cu2 O42 109.28(12) . .
N4 Cu2 O42 96.32(13) . .
N2 Cu2 O42 87.26(12) . .
O22 S2 O23 115.7(2) . .
O22 S2 O21 111.66(18) . .
O23 S2 O21 110.84(17) . .
O22 S2 C22 106.50(18) . .
O23 S2 C22 106.8(2) . .
O21 S2 C22 104.52(18) . .
O13 S1 O11 113.6(3) . .
O13 S1 O12 113.4(3) . .
O11 S1 O12 111.9(2) . .
O13 S1 C2 106.3(2) . .
O11 S1 C2 107.63(19) . .
O12 S1 C2 103.2(2) . .
S2 O21 Cu2 121.74(15) . .
C46 O43 Cu1 139.4(3) . .
C46 O44 Cu2 130.8(2) . .
C41 C42 C48 112.8(3) . .
C41 C42 C43 110.8(3) . .
C48 C42 C43 110.4(3) . .
C41 C42 H42 107.5 . .
C48 C42 H42 107.5 . .
C43 C42 H42 107.5 . .
C11 N1 C1 122.1(3) . .
C11 N1 Cu1 114.1(3) . .
C1 N1 Cu1 122.7(2) . .
C48 C47 C45 110.1(3) . .
C48 C47 H47A 109.6 . .
C45 C47 H47A 109.6 . .
C48 C47 H47B 109.6 . .
C45 C47 H47B 109.6 . .
H47A C47 H47B 108.2 . .
C46 C45 C47 115.2(3) 2_667 .
C46 C45 C44 112.3(3) 2_667 .
C47 C45 C44 109.5(3) . .
C46 C45 H45 106.4 2_667 .
C47 C45 H45 106.4 . .
C44 C45 H45 106.4 . .
C41 O42 Cu2 134.4(3) . .
C36 N4 C32 118.6(4) . .
C36 N4 Cu2 128.1(3) . .
C32 N4 Cu2 113.0(3) . .
C43 C44 C45 111.5(3) . .
C43 C44 H44A 109.3 . .
C45 C44 H44A 109.3 . .
C43 C44 H44B 109.3 . .
C45 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C41 O41 Cu1 123.7(3) . .
N1 C11 C12 117.1(4) . .
N1 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
O42 C41 O41 123.6(4) . .
O42 C41 C42 119.4(4) . .
O41 C41 C42 117.0(3) . .
C3 C2 C1 118.5(4) . .
C3 C2 S1 121.7(4) . .
C1 C2 S1 119.8(3) . .
N3 C12 C13 122.1(4) . .
N3 C12 C11 113.8(3) . .
C13 C12 C11 124.1(4) . .
C21 C22 C23 119.5(4) . .
C21 C22 S2 120.5(3) . .
C23 C22 S2 120.0(4) . .
C6 C1 C2 121.2(4) . .
C6 C1 N1 120.5(4) . .
C2 C1 N1 117.9(3) . .
C16 N3 C12 118.9(3) . .
C16 N3 Cu1 127.6(3) . .
C12 N3 Cu1 113.4(2) . .
O43 C46 O44 125.2(3) . .
O43 C46 C45 116.5(3) . 2_667
O44 C46 C45 118.3(3) . 2_667
C31 N2 C21 122.7(3) . .
C31 N2 Cu2 112.6(3) . .
C21 N2 Cu2 124.3(3) . .
C42 C48 C47 113.2(3) . .
C42 C48 H48A 108.9 . .
C47 C48 H48A 108.9 . .
C42 C48 H48B 108.9 . .
C47 C48 H48B 108.9 . .
H48A C48 H48B 107.8 . .
N2 C31 C32 119.1(4) . .
N2 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
C22 C21 C26 119.7(4) . .
C22 C21 N2 118.9(4) . .
C26 C21 N2 121.2(4) . .
N4 C32 C33 121.7(5) . .
N4 C32 C31 114.2(4) . .
C33 C32 C31 124.1(4) . .
C42 C43 C44 112.6(3) . .
C42 C43 H43A 109.1 . .
C44 C43 H43A 109.1 . .
C42 C43 H43B 109.1 . .
C44 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C1 C6 C5 119.1(5) . .
C1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C24 C23 C22 120.6(5) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C15 C14 C13 119.0(4) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C14 C15 C16 119.5(4) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C12 C13 C14 118.7(4) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C34 C35 C36 119.2(5) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
N4 C36 C35 121.9(5) . .
N4 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
N3 C16 C15 121.8(4) . .
N3 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C25 C26 C21 119.0(5) . .
C25 C26 H26 120.5 . .
C21 C26 H26 120.5 . .
C5 C4 C3 121.2(4) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 119.6(5) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C24 C25 C26 121.1(5) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C33 C34 C35 119.8(5) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C25 C24 C23 120.1(5) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C34 C33 C32 118.8(5) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
H10A O10 H10B 128 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O41 1.899(3) .
Cu1 O43 1.917(3) .
Cu1 N3 1.986(3) .
Cu1 N1 1.987(3) .
Cu2 O44 1.922(2) .
Cu2 O21 1.978(3) .
Cu2 N4 2.006(3) .
Cu2 N2 2.032(3) .
Cu2 O42 2.127(3) .
S2 O22 1.433(3) .
S2 O23 1.438(3) .
S2 O21 1.483(3) .
S2 C22 1.760(4) .
S1 O13 1.428(4) .
S1 O11 1.442(3) .
S1 O12 1.451(4) .
S1 C2 1.787(4) .
O43 C46 1.241(4) .
O44 C46 1.268(4) .
C42 C41 1.516(5) .
C42 C48 1.509(5) .
C42 C43 1.527(5) .
C42 H42 0.9800 .
N1 C11 1.275(5) .
N1 C1 1.434(5) .
C47 C48 1.522(5) .
C47 C45 1.526(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C45 C46 1.507(5) 2_667
C45 C44 1.530(5) .
C45 H45 0.9800 .
O42 C41 1.248(5) .
N4 C36 1.321(6) .
N4 C32 1.359(5) .
C44 C43 1.511(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O41 C41 1.260(5) .
C11 C12 1.462(5) .
C11 H11 0.9300 .
C2 C3 1.378(6) .
C2 C1 1.385(6) .
C12 N3 1.343(5) .
C12 C13 1.367(5) .
C22 C21 1.389(6) .
C22 C23 1.385(6) .
C1 C6 1.384(6) .
N3 C16 1.325(5) .
C46 C45 1.507(5) 2_667
N2 C31 1.277(5) .
N2 C21 1.427(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C31 C32 1.442(6) .
C31 H31 0.9300 .
C21 C26 1.406(6) .
C32 C33 1.370(6) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C6 C5 1.378(6) .
C6 H6 0.9300 .
C23 C24 1.371(7) .
C23 H23 0.9300 .
C14 C15 1.363(6) .
C14 C13 1.382(6) .
C14 H14 0.9300 .
C3 C4 1.367(7) .
C3 H3 0.9300 .
C15 C16 1.375(6) .
C15 H15 0.9300 .
C13 H13 0.9300 .
C35 C34 1.366(7) .
C35 C36 1.374(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C16 H16 0.9300 .
C26 C25 1.377(7) .
C26 H26 0.9300 .
C4 C5 1.372(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C25 C24 1.370(8) .
C25 H25 0.9300 .
C34 C33 1.358(7) .
C34 H34 0.9300 .
C24 H24 0.9300 .
C33 H33 0.9300 .
O10 H10A 0.92(2) .
O10 H10B 0.854 .
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
O10 H10A O13 0.92(2) 2.45(9) 3.042(7) 122(8) 2_666
O10 H10B O13 0.854 1.992 2.789(6) 155.0 .
