#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035810.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_7035810
loop_
_publ_author_name
'Senthan, Selvam Amudhan'
'Alexander, Vedamanickam'
_publ_section_title
;
 Synthesis, luminescence, and electrochemical studies of a new series of
 octanuclear ruthenium(ii) complexes of tolylterpyridine appended
 calixresorcarenes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14813
_journal_page_last               14822
_journal_paper_doi               10.1039/c5dt02363g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C76 H96 N8 O16'
_chemical_formula_weight         1377.61
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-07-22 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.731(2)
_cell_angle_beta                 108.558(2)
_cell_angle_gamma                106.657(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9710(8)
_cell_length_b                   12.7057(9)
_cell_length_c                   13.8570(9)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.5
_cell_volume                     1878.9(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18569
_diffrn_reflns_theta_full        21.60
_diffrn_reflns_theta_max         21.60
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0506
_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)+(0.0851P)²+1.0750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                2937
_reflns_number_total             4250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02363g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7035809--7035811.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035810
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
C1 C 0.2542(3) 0.1449(3) 0.4262(3) 0.0555(11) Uani 1 1 d .
H1 H 0.2279 0.1874 0.3778 0.067 Uiso 1 1 calc R
C2 C 0.1697(4) 0.0793(4) 0.4643(4) 0.0728(13) Uani 1 1 d .
H2 H 0.0877 0.0790 0.4415 0.087 Uiso 1 1 calc R
C3 C 0.2059(5) 0.0153(4) 0.5348(4) 0.0736(13) Uani 1 1 d .
H3 H 0.1486 -0.0293 0.5593 0.088 Uiso 1 1 calc R
C4 C 0.3272(5) 0.0175(3) 0.5690(3) 0.0671(12) Uani 1 1 d .
H4 H 0.3528 -0.0254 0.6174 0.081 Uiso 1 1 calc R
C5 C 0.4111(4) 0.0830(3) 0.5322(3) 0.0531(10) Uani 1 1 d .
H5 H 0.4935 0.0843 0.5566 0.064 Uiso 1 1 calc R
C6 C 0.3762(3) 0.1477(3) 0.4591(3) 0.0396(9) Uani 1 1 d .
C7 C 0.4719(3) 0.2142(3) 0.4167(2) 0.0374(9) Uani 1 1 d .
H7 H 0.5073 0.1604 0.3941 0.045 Uiso 1 1 calc R
C8 C 0.5813(3) 0.3032(3) 0.5006(3) 0.0351(8) Uani 1 1 d .
C9 C 0.5704(3) 0.3576(3) 0.5860(3) 0.0384(9) Uani 1 1 d .
H9 H 0.4908 0.3433 0.5886 0.046 Uiso 1 1 calc R
C10 C 0.6703(3) 0.4323(3) 0.6685(3) 0.0370(9) Uani 1 1 d .
C11 C 0.7879(3) 0.4554(3) 0.6597(3) 0.0395(9) Uani 1 1 d .
C12 C 0.8027(3) 0.4037(3) 0.5752(3) 0.0433(9) Uani 1 1 d .
H12 H 0.8815 0.4205 0.5705 0.052 Uiso 1 1 calc R
C13 C 0.7010(3) 0.3271(3) 0.4976(3) 0.0387(9) Uani 1 1 d .
C14 C 0.6598(3) 0.4835(3) 0.7663(3) 0.0410(9) Uani 1 1 d .
H14 H 0.7380 0.4903 0.8218 0.049 Uiso 1 1 calc R
C15 C 0.5563(3) 0.4080(3) 0.7970(3) 0.0439(9) Uani 1 1 d .
C16 C 0.5347(4) 0.2944(3) 0.7873(3) 0.0613(11) Uani 1 1 d .
H16 H 0.5820 0.2633 0.7596 0.074 Uiso 1 1 calc R
C17 C 0.4451(5) 0.2254(4) 0.8176(4) 0.0786(14) Uani 1 1 d .
H17 H 0.4317 0.1489 0.8090 0.094 Uiso 1 1 calc R
C18 C 0.3763(4) 0.2691(4) 0.8598(4) 0.0787(14) Uani 1 1 d .
H18 H 0.3157 0.2225 0.8799 0.094 Uiso 1 1 calc R
C19 C 0.3963(4) 0.3815(4) 0.8726(4) 0.0750(14) Uani 1 1 d .
H19 H 0.3506 0.4119 0.9029 0.090 Uiso 1 1 calc R
C20 C 0.4849(4) 0.4503(3) 0.8404(3) 0.0575(11) Uani 1 1 d .
H20 H 0.4966 0.5265 0.8481 0.069 Uiso 1 1 calc R
C21 C 0.6565(3) 0.6021(3) 0.7675(3) 0.0387(9) Uani 1 1 d .
C22 C 0.7148(3) 0.6813(3) 0.8594(3) 0.0441(9) Uani 1 1 d .
C23 C 0.7086(3) 0.7881(3) 0.8631(3) 0.0484(10) Uani 1 1 d .
H23 H 0.7475 0.8394 0.9255 0.058 Uiso 1 1 calc R
C24 C 0.6445(3) 0.8190(3) 0.7743(3) 0.0440(9) Uani 1 1 d .
C25 C 0.5870(3) 0.7445(3) 0.6797(3) 0.0369(9) Uani 1 1 d .
C26 C 0.5946(3) 0.6377(3) 0.6801(3) 0.0390(9) Uani 1 1 d .
H26 H 0.5557 0.5865 0.6177 0.047 Uiso 1 1 calc R
C27 C 0.2186(4) -0.1564(4) 0.2881(4) 0.0848(15) Uani 1 1 d .
H27A H 0.2859 -0.1439 0.2622 0.127 Uiso 1 1 calc R
H27B H 0.2236 -0.2102 0.3327 0.127 Uiso 1 1 calc R
H27C H 0.2247 -0.0873 0.3264 0.127 Uiso 1 1 calc R
C28 C 0.0665(6) -0.3084(4) 0.1411(4) 0.110(2) Uani 1 1 d .
H28A H 0.0339 -0.3643 0.1767 0.165 Uiso 1 1 calc R
H28B H 0.1391 -0.3184 0.1315 0.165 Uiso 1 1 calc R
H28C H 0.0042 -0.3155 0.0747 0.165 Uiso 1 1 calc R
C29 C 0.0254(5) -0.1409(4) 0.1762(4) 0.0727(13) Uani 1 1 d .
H29 H 0.0519 -0.0700 0.2165 0.087 Uiso 1 1 calc R
C30 C 0.0795(5) 0.2669(5) -0.3705(4) 0.1033(18) Uani 1 1 d .
H30A H -0.0084 0.2271 -0.4025 0.155 Uiso 1 1 calc R
H30B H 0.0945 0.3221 -0.3121 0.155 Uiso 1 1 calc R
H30C H 0.1226 0.2153 -0.3477 0.155 Uiso 1 1 calc R
C31 C 0.2563(4) 0.3829(5) -0.4146(4) 0.0981(17) Uani 1 1 d .
H31A H 0.2739 0.4062 -0.4739 0.147 Uiso 1 1 calc R
H31B H 0.3038 0.3358 -0.3873 0.147 Uiso 1 1 calc R
H31C H 0.2787 0.4476 -0.3625 0.147 Uiso 1 1 calc R
C32 C 0.0488(5) 0.3133(4) -0.5385(4) 0.0689(13) Uani 1 1 d .
H32 H 0.0830 0.3496 -0.5832 0.083 Uiso 1 1 calc R
C33 C -0.3988(5) 0.2698(6) 0.1162(6) 0.142(3) Uani 1 1 d .
H33A H -0.4177 0.2631 0.1783 0.214 Uiso 1 1 calc R
H33B H -0.4007 0.1985 0.0855 0.214 Uiso 1 1 calc R
H33C H -0.4597 0.2939 0.0682 0.214 Uiso 1 1 calc R
C34 C -0.2089(5) 0.4009(5) 0.2364(4) 0.0789(14) Uani 1 1 d .
H34 H -0.2430 0.3804 0.2865 0.095 Uiso 1 1 calc R
C35 C -0.2309(6) 0.3777(6) 0.0592(4) 0.128(2) Uani 1 1 d .
H35A H -0.2724 0.4244 0.0218 0.192 Uiso 1 1 calc R
H35B H -0.2473 0.3101 0.0129 0.192 Uiso 1 1 calc R
H35C H -0.1425 0.4168 0.0880 0.192 Uiso 1 1 calc R
C36 C 0.1991(10) -0.0663(7) -0.1969(7) 0.199(4) Uani 1 1 d .
H36A H 0.2880 -0.0363 -0.1614 0.299 Uiso 1 1 calc R
H36B H 0.1693 -0.0086 -0.2248 0.299 Uiso 1 1 calc R
H36C H 0.1796 -0.1268 -0.2524 0.299 Uiso 1 1 calc R
C37 C 0.0164(8) -0.1752(7) -0.1668(9) 0.213(5) Uani 1 1 d .
H37A H 0.0107 -0.2465 -0.2009 0.320 Uiso 1 1 calc R
H37B H -0.0318 -0.1412 -0.2158 0.320 Uiso 1 1 calc R
H37C H -0.0154 -0.1855 -0.1116 0.320 Uiso 1 1 calc R
C38 C 0.1959(11) -0.0768(8) -0.0248(8) 0.194(5) Uani 1 1 d DU
H38 H 0.1364 -0.0908 0.0066 0.233 Uiso 1 1 calc R
N1 N 0.1003(3) -0.1986(3) 0.2017(3) 0.0589(9) Uani 1 1 d .
N2 N 0.1247(3) 0.3216(3) -0.4450(3) 0.0684(10) Uani 1 1 d .
N3 N -0.2764(3) 0.3506(3) 0.1415(3) 0.0764(11) Uani 1 1 d .
N4 N 0.1408(5) -0.1061(4) -0.1264(4) 0.0954(14) Uani 1 1 d D
O1 O 0.6362(3) 0.9243(2) 0.7754(2) 0.0686(8) Uani 1 1 d .
H1A H 0.6594 0.9567 0.8356 0.103 Uiso 1 1 calc R
O2 O 0.7123(2) 0.2710(2) 0.41458(19) 0.0536(7) Uani 1 1 d .
H2A H 0.7858 0.2905 0.4200 0.080 Uiso 1 1 calc R
O3 O 0.8868(2) 0.5307(2) 0.7389(2) 0.0576(7) Uani 1 1 d .
H3A H 0.9511 0.5382 0.7268 0.086 Uiso 1 1 calc R
O4 O 0.7778(2) 0.6483(2) 0.94681(19) 0.0620(8) Uani 1 1 d .
H4A H 0.8077 0.7007 0.9963 0.093 Uiso 1 1 calc R
O5 O -0.0764(3) -0.1689(3) 0.1053(3) 0.0878(11) Uani 1 1 d .
O6 O -0.0642(3) 0.2618(3) -0.5735(3) 0.0897(11) Uani 1 1 d .
O7 O -0.1063(3) 0.4717(3) 0.2671(3) 0.1067(12) Uani 1 1 d .
O8 O 0.2840(8) -0.0434(6) 0.0305(5) 0.214(3) Uani 1 1 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'
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'
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
C6 C1 C2 120.9(4) . .
C6 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 120.7(4) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.4(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 121.8(4) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C1 C6 C5 117.3(3) . .
C1 C6 C7 123.2(3) . .
C5 C6 C7 119.5(3) . .
C25 C7 C8 114.7(3) 2_666 .
C25 C7 C6 112.8(3) 2_666 .
C8 C7 C6 112.3(3) . .
C25 C7 H7 105.3 2_666 .
C8 C7 H7 105.3 . .
C6 C7 H7 105.3 . .
C9 C8 C13 116.8(3) . .
C9 C8 C7 123.1(3) . .
C13 C8 C7 119.9(3) . .
C8 C9 C10 124.5(3) . .
C8 C9 H9 117.8 . .
C10 C9 H9 117.8 . .
C9 C10 C11 116.1(3) . .
C9 C10 C14 124.4(3) . .
C11 C10 C14 119.5(3) . .
O3 C11 C12 121.9(3) . .
O3 C11 C10 116.8(3) . .
C12 C11 C10 121.2(3) . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
O2 C13 C12 122.0(3) . .
O2 C13 C8 116.8(3) . .
C12 C13 C8 121.2(3) . .
C10 C14 C21 113.6(3) . .
C10 C14 C15 114.0(3) . .
C21 C14 C15 112.8(3) . .
C10 C14 H14 105.1 . .
C21 C14 H14 105.1 . .
C15 C14 H14 105.1 . .
C16 C15 C20 116.7(4) . .
C16 C15 C14 120.8(3) . .
C20 C15 C14 122.4(3) . .
C15 C16 C17 121.9(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 119.9(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 119.8(4) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C15 C20 C19 121.5(4) . .
C15 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C26 C21 C22 116.3(3) . .
C26 C21 C14 123.2(3) . .
C22 C21 C14 120.5(3) . .
O4 C22 C23 121.1(3) . .
O4 C22 C21 117.4(3) . .
C23 C22 C21 121.5(3) . .
C22 C23 C24 120.0(3) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
O1 C24 C23 121.5(3) . .
O1 C24 C25 117.3(3) . .
C23 C24 C25 121.1(3) . .
C26 C25 C24 116.7(3) . .
C26 C25 C7 124.3(3) . 2_666
C24 C25 C7 118.9(3) . 2_666
C25 C26 C21 124.3(3) . .
C25 C26 H26 117.8 . .
C21 C26 H26 117.8 . .
N1 C27 H27A 109.5 . .
N1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N1 C28 H28A 109.5 . .
N1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O5 C29 N1 127.7(4) . .
O5 C29 H29 116.1 . .
N1 C29 H29 116.1 . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N2 C31 H31A 109.5 . .
N2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O6 C32 N2 126.0(5) . .
O6 C32 H32 117.0 . .
N2 C32 H32 117.0 . .
N3 C33 H33A 109.5 . .
N3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O7 C34 N3 127.1(5) . .
O7 C34 H34 116.4 . .
N3 C34 H34 116.4 . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C37 H37A 109.5 . .
N4 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N4 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O8 C38 N4 139.8(14) . .
O8 C38 H38 110.1 . .
N4 C38 H38 110.1 . .
C29 N1 C28 119.1(4) . .
C29 N1 C27 122.6(4) . .
C28 N1 C27 118.2(4) . .
C32 N2 C31 120.4(4) . .
C32 N2 C30 120.7(4) . .
C31 N2 C30 118.9(4) . .
C34 N3 C35 120.0(4) . .
C34 N3 C33 120.9(5) . .
C35 N3 C33 119.0(5) . .
C38 N4 C37 118.2(8) . .
C38 N4 C36 123.6(8) . .
C37 N4 C36 118.1(7) . .
C24 O1 H1A 109.5 . .
C13 O2 H2A 109.5 . .
C11 O3 H3A 109.5 . .
C22 O4 H4A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.374(5) .
C1 C2 1.386(6) .
C1 H1 0.9300 .
C2 C3 1.367(6) .
C2 H2 0.9300 .
C3 C4 1.367(6) .
C3 H3 0.9300 .
C4 C5 1.371(5) .
C4 H4 0.9300 .
C5 C6 1.392(5) .
C5 H5 0.9300 .
C6 C7 1.525(5) .
C7 C25 1.513(5) 2_666
C7 C8 1.520(4) .
C7 H7 0.9800 .
C8 C9 1.383(5) .
C8 C13 1.391(4) .
C9 C10 1.392(4) .
C9 H9 0.9300 .
C10 C11 1.401(5) .
C10 C14 1.511(5) .
C11 O3 1.368(4) .
C11 C12 1.381(5) .
C12 C13 1.378(5) .
C12 H12 0.9300 .
C13 O2 1.368(4) .
C14 C21 1.518(5) .
C14 C15 1.536(5) .
C14 H14 0.9800 .
C15 C16 1.379(5) .
C15 C20 1.385(5) .
C16 C17 1.379(6) .
C16 H16 0.9300 .
C17 C18 1.357(6) .
C17 H17 0.9300 .
C18 C19 1.366(6) .
C18 H18 0.9300 .
C19 C20 1.386(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.390(5) .
C21 C22 1.393(5) .
C22 O4 1.377(4) .
C22 C23 1.378(5) .
C23 C24 1.382(5) .
C23 H23 0.9300 .
C24 O1 1.368(4) .
C24 C25 1.392(5) .
C25 C26 1.385(4) .
C25 C7 1.512(5) 2_666
C26 H26 0.9300 .
C27 N1 1.451(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N1 1.443(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 O5 1.229(5) .
C29 N1 1.298(5) .
C29 H29 0.9300 .
C30 N2 1.448(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N2 1.445(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 O6 1.231(5) .
C32 N2 1.300(6) .
C32 H32 0.9300 .
C33 N3 1.441(6) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O7 1.213(5) .
C34 N3 1.296(6) .
C34 H34 0.9300 .
C35 N3 1.438(6) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N4 1.419(8) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N4 1.393(8) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 O8 1.027(10) .
C38 N4 1.317(8) .
C38 H38 0.9300 .
O1 H1A 0.8200 .
O2 H2A 0.8200 .
O3 H3A 0.8200 .
O4 H4A 0.8200 .
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
O1 H1A O8 0.82 1.88 2.702(7) 174.9 2_666
O2 H2A O6 0.82 1.91 2.664(4) 152.9 1_656
O3 H3A O7 0.82 1.87 2.664(4) 161.5 2_666
O4 H4A O5 0.82 1.97 2.767(4) 163.3 1_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.5(6) . .
C1 C2 C3 C4 0.9(7) . .
C2 C3 C4 C5 -0.4(7) . .
C3 C4 C5 C6 -0.6(6) . .
C2 C1 C6 C5 -0.4(5) . .
C2 C1 C6 C7 177.3(3) . .
C4 C5 C6 C1 1.0(5) . .
C4 C5 C6 C7 -176.9(3) . .
C1 C6 C7 C25 -12.3(5) . 2_666
C5 C6 C7 C25 165.4(3) . 2_666
C1 C6 C7 C8 119.1(4) . .
C5 C6 C7 C8 -63.2(4) . .
C25 C7 C8 C9 99.3(4) 2_666 .
C6 C7 C8 C9 -31.2(4) . .
C25 C7 C8 C13 -85.7(4) 2_666 .
C6 C7 C8 C13 143.8(3) . .
C13 C8 C9 C10 -0.9(5) . .
C7 C8 C9 C10 174.3(3) . .
C8 C9 C10 C11 2.7(5) . .
C8 C9 C10 C14 -174.1(3) . .
C9 C10 C11 O3 178.5(3) . .
C14 C10 C11 O3 -4.6(5) . .
C9 C10 C11 C12 -1.9(5) . .
C14 C10 C11 C12 175.0(3) . .
O3 C11 C12 C13 179.1(3) . .
C10 C11 C12 C13 -0.4(5) . .
C11 C12 C13 O2 -177.5(3) . .
C11 C12 C13 C8 2.3(5) . .
C9 C8 C13 O2 178.2(3) . .
C7 C8 C13 O2 2.9(4) . .
C9 C8 C13 C12 -1.7(5) . .
C7 C8 C13 C12 -177.0(3) . .
C9 C10 C14 C21 -100.2(4) . .
C11 C10 C14 C21 83.1(4) . .
C9 C10 C14 C15 30.8(5) . .
C11 C10 C14 C15 -145.8(3) . .
C10 C14 C15 C16 40.1(4) . .
C21 C14 C15 C16 171.5(3) . .
C10 C14 C15 C20 -143.3(3) . .
C21 C14 C15 C20 -11.9(5) . .
C20 C15 C16 C17 1.1(6) . .
C14 C15 C16 C17 177.8(4) . .
C15 C16 C17 C18 -1.1(7) . .
C16 C17 C18 C19 -0.2(7) . .
C17 C18 C19 C20 1.4(7) . .
C16 C15 C20 C19 0.1(6) . .
C14 C15 C20 C19 -176.6(4) . .
C18 C19 C20 C15 -1.3(7) . .
C10 C14 C21 C26 37.7(4) . .
C15 C14 C21 C26 -93.9(4) . .
C10 C14 C21 C22 -143.7(3) . .
C15 C14 C21 C22 84.7(4) . .
C26 C21 C22 O4 -179.3(3) . .
C14 C21 C22 O4 2.0(5) . .
C26 C21 C22 C23 1.4(5) . .
C14 C21 C22 C23 -177.3(3) . .
O4 C22 C23 C24 -179.9(3) . .
C21 C22 C23 C24 -0.6(5) . .
C22 C23 C24 O1 179.8(3) . .
C22 C23 C24 C25 -1.0(5) . .
O1 C24 C25 C26 -179.1(3) . .
C23 C24 C25 C26 1.6(5) . .
O1 C24 C25 C7 4.7(5) . 2_666
C23 C24 C25 C7 -174.6(3) . 2_666
C24 C25 C26 C21 -0.8(5) . .
C7 C25 C26 C21 175.2(3) 2_666 .
C22 C21 C26 C25 -0.7(5) . .
C14 C21 C26 C25 178.0(3) . .
O5 C29 N1 C28 1.5(8) . .
O5 C29 N1 C27 -179.7(5) . .
O6 C32 N2 C31 178.7(4) . .
O6 C32 N2 C30 0.5(7) . .
O7 C34 N3 C35 -0.3(8) . .
O7 C34 N3 C33 -178.4(5) . .
O8 C38 N4 C37 164.1(15) . .
O8 C38 N4 C36 -20(2) . .
