#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035811.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_7035811
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            'C77 H97 N7 O15'
_chemical_formula_weight         1360.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-10-10 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.056(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.076(3)
_cell_length_b                   20.056(2)
_cell_length_c                   16.0193(19)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      2.2
_cell_volume                     7526.3(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28108
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0465
_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)+(0.1036P)²+2.6370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                3626
_reflns_number_total             5409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02363g2.cif
_cod_data_source_block           trsc
_cod_depositor_comments
'Adding full bibliography for 7035809--7035811.cif.'
_cod_original_cell_volume        7526.3(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.56799(10) 0.21476(13) 0.99369(17) 0.0361(6) Uani 1 1 d .
H1 H 0.5849 0.2390 1.0528 0.043 Uiso 1 1 calc R
C2 C 0.59751(11) 0.14724(13) 1.01342(18) 0.0401(7) Uani 1 1 d .
C3 C 0.56974(15) 0.08746(15) 1.0037(2) 0.0590(9) Uani 1 1 d .
H3 H 0.5305 0.0874 0.9847 0.071 Uiso 1 1 calc R
C4 C 0.59870(18) 0.02737(17) 1.0214(3) 0.0777(11) Uani 1 1 d .
H4 H 0.5784 -0.0121 1.0137 0.093 Uiso 1 1 calc R
C5 C 0.65680(18) 0.02449(18) 1.0503(3) 0.0734(11) Uani 1 1 d .
C6 C 0.68475(15) 0.08436(18) 1.0620(2) 0.0641(9) Uani 1 1 d .
H6 H 0.7241 0.0843 1.0823 0.077 Uiso 1 1 calc R
C7 C 0.65633(12) 0.14424(15) 1.0445(2) 0.0502(8) Uani 1 1 d .
H7 H 0.6769 0.1837 1.0538 0.060 Uiso 1 1 calc R
C8 C 0.6879(2) -0.0412(2) 1.0666(4) 0.1214(19) Uani 1 1 d .
H8A H 0.7281 -0.0340 1.1034 0.182 Uiso 1 1 calc R
H8B H 0.6816 -0.0604 1.0080 0.182 Uiso 1 1 calc R
H8C H 0.6739 -0.0710 1.0988 0.182 Uiso 1 1 calc R
C9 C 0.58101(10) 0.25666(13) 0.92590(16) 0.0330(6) Uani 1 1 d .
C10 C 0.60014(10) 0.22970(13) 0.86493(16) 0.0335(6) Uani 1 1 d .
H10 H 0.6029 0.1836 0.8628 0.040 Uiso 1 1 calc R
C11 C 0.61540(10) 0.26789(12) 0.80678(17) 0.0330(6) Uani 1 1 d .
C12 C 0.60958(11) 0.33635(13) 0.80896(18) 0.0382(6) Uani 1 1 d .
C13 C 0.58942(12) 0.36522(13) 0.86761(19) 0.0428(7) Uani 1 1 d .
H13 H 0.5849 0.4112 0.8676 0.051 Uiso 1 1 calc R
C14 C 0.57599(11) 0.32565(13) 0.92613(18) 0.0386(7) Uani 1 1 d .
C15 C 0.50439(11) 0.21048(12) 0.96724(17) 0.0360(6) Uani 1 1 d .
C16 C 0.46277(11) 0.22084(12) 0.87712(17) 0.0357(6) Uani 1 1 d .
H16 H 0.4746 0.2288 0.8310 0.043 Uiso 1 1 calc R
C17 C 0.40442(10) 0.21993(13) 0.85186(17) 0.0346(6) Uani 1 1 d .
C18 C 0.38793(11) 0.20754(13) 0.92255(18) 0.0383(6) Uani 1 1 d .
C19 C 0.42799(11) 0.19562(14) 1.01250(18) 0.0433(7) Uani 1 1 d .
H19 H 0.4163 0.1863 1.0583 0.052 Uiso 1 1 calc R
C20 C 0.48554(11) 0.19757(13) 1.03468(18) 0.0405(7) Uani 1 1 d .
C21 C 0.64011(10) 0.23596(13) 0.74597(17) 0.0357(6) Uani 1 1 d .
H21 H 0.6651 0.2697 0.7389 0.043 Uiso 1 1 calc R
C22 C 0.67883(11) 0.17796(14) 0.79743(18) 0.0397(7) Uani 1 1 d .
C23 C 0.72729(12) 0.19075(16) 0.8798(2) 0.0532(8) Uani 1 1 d .
H23 H 0.7358 0.2345 0.9005 0.064 Uiso 1 1 calc R
C24 C 0.76270(14) 0.1405(2) 0.9312(2) 0.0677(10) Uani 1 1 d .
H24 H 0.7947 0.1509 0.9859 0.081 Uiso 1 1 calc R
C25 C 0.75162(14) 0.0748(2) 0.9033(3) 0.0677(10) Uani 1 1 d .
C26 C 0.70394(15) 0.06208(17) 0.8220(3) 0.0699(10) Uani 1 1 d .
H26 H 0.6955 0.0183 0.8015 0.084 Uiso 1 1 calc R
C27 C 0.66783(13) 0.11292(15) 0.7694(2) 0.0543(8) Uani 1 1 d .
H27 H 0.6359 0.1025 0.7147 0.065 Uiso 1 1 calc R
C28 C 0.42372(18) 0.38026(19) 0.9703(3) 0.0916(13) Uani 1 1 d .
H28A H 0.3982 0.3506 0.9809 0.137 Uiso 1 1 calc R
H28B H 0.4455 0.3556 0.9455 0.137 Uiso 1 1 calc R
H28C H 0.4020 0.4142 0.9269 0.137 Uiso 1 1 calc R
C29 C 0.79065(18) 0.0192(2) 0.9602(3) 0.1003(15) Uani 1 1 d .
H29A H 0.7999 0.0256 1.0246 0.150 Uiso 1 1 calc R
H29B H 0.8250 0.0196 0.9522 0.150 Uiso 1 1 calc R
H29C H 0.7717 -0.0229 0.9398 0.150 Uiso 1 1 calc R
C30 C 0.49833(18) 0.3658(2) 1.1295(3) 0.0843(12) Uani 1 1 d .
H30A H 0.5220 0.3911 1.1837 0.127 Uiso 1 1 calc R
H30B H 0.5220 0.3411 1.1085 0.127 Uiso 1 1 calc R
H30C H 0.4752 0.3355 1.1446 0.127 Uiso 1 1 calc R
C31 C 0.46538(16) 0.4757(2) 1.0652(3) 0.0698(10) Uani 1 1 d .
H31 H 0.4916 0.4934 1.1215 0.084 Uiso 1 1 calc R
C32 C 0.6766(2) 0.3446(2) 0.2278(4) 0.1222(18) Uani 1 1 d .
H32A H 0.6795 0.3663 0.1767 0.183 Uiso 1 1 calc R
H32B H 0.6512 0.3072 0.2053 0.183 Uiso 1 1 calc R
H32C H 0.7137 0.3294 0.2715 0.183 Uiso 1 1 calc R
C33 C 0.6532(2) 0.3691(2) 0.3562(4) 0.1209(18) Uani 1 1 d .
H33A H 0.6913 0.3592 0.4018 0.181 Uiso 1 1 calc R
H33B H 0.6301 0.3297 0.3438 0.181 Uiso 1 1 calc R
H33C H 0.6373 0.4035 0.3793 0.181 Uiso 1 1 calc R
C34 C 0.63839(19) 0.4508(2) 0.2423(3) 0.0865(12) Uani 1 1 d .
H34 H 0.6418 0.4639 0.1893 0.104 Uiso 1 1 calc R
C35 C 0.65172(15) 0.8609(2) 0.7743(3) 0.0970(14) Uani 1 1 d .
H35A H 0.6324 0.8243 0.7340 0.146 Uiso 1 1 calc R
H35B H 0.6520 0.8986 0.7376 0.146 Uiso 1 1 calc R
H35C H 0.6322 0.8724 0.8109 0.146 Uiso 1 1 calc R
C36 C 0.75234(16) 0.8508(2) 0.8003(3) 0.0881(13) Uani 1 1 d .
H36A H 0.7889 0.8368 0.8469 0.132 Uiso 1 1 calc R
H36B H 0.7541 0.8970 0.7861 0.132 Uiso 1 1 calc R
H36C H 0.7422 0.8246 0.7451 0.132 Uiso 1 1 calc R
C37 C 0.72179(15) 0.81518(18) 0.9156(2) 0.0654(9) Uani 1 1 d .
H37 H 0.7596 0.8035 0.9523 0.078 Uiso 1 1 calc R
C38 C 0.4867(4) 0.0616(5) 0.2661(6) 0.081(2) Uani 0.50 1 d P
C39 C 0.5000 -0.0615(4) 0.2500 0.239(7) Uani 1 2 d S
C40 C 0.4601(5) 0.0090(7) 0.3031(11) 0.165(6) Uani 0.50 1 d P
N1 N 0.46181(11) 0.41076(14) 1.05663(19) 0.0611(7) Uani 1 1 d .
N2 N 0.65467(12) 0.39093(14) 0.2730(2) 0.0655(8) Uani 1 1 d .
N3 N 0.70960(10) 0.84173(14) 0.83480(17) 0.0568(7) Uani 1 1 d .
N4 N 0.5000 0.0060(3) 0.2500 0.0895(15) Uani 1 2 d S
O1 O 0.62542(10) 0.37430(10) 0.75336(14) 0.0597(6) Uani 1 1 d .
H1A H 0.6244 0.4139 0.7655 0.097(14) Uiso 1 1 calc R
O2 O 0.55870(9) 0.35293(11) 0.98777(14) 0.0574(6) Uani 1 1 d .
H2A H 0.5580 0.3937 0.9830 0.072(12) Uiso 1 1 calc R
O3 O 0.52663(8) 0.18866(11) 1.12394(13) 0.0585(6) Uani 1 1 d .
H3A H 0.5120 0.1728 1.1556 0.081(12) Uiso 1 1 calc R
O4 O 0.33067(7) 0.20976(10) 0.89917(13) 0.0497(5) Uani 1 1 d .
H4A H 0.3255 0.2000 0.9446 0.076(12) Uiso 1 1 calc R
O5 O 0.43590(12) 0.51534(12) 1.0026(2) 0.0823(8) Uani 1 1 d .
O6 O 0.61884(16) 0.49165(13) 0.2780(2) 0.1141(11) Uani 1 1 d .
O7 O 0.68782(11) 0.80442(14) 0.94706(18) 0.0897(9) Uani 1 1 d .
O8 O 0.5000 0.11853(19) 0.2500 0.0785(10) Uani 1 2 d S
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
C2 C1 C15 113.4(2) . .
C2 C1 C9 112.8(2) . .
C15 C1 C9 112.9(2) . .
C2 C1 H1 105.6 . .
C15 C1 H1 105.6 . .
C9 C1 H1 105.6 . .
C3 C2 C7 116.5(3) . .
C3 C2 C1 124.1(3) . .
C7 C2 C1 119.4(2) . .
C2 C3 C4 121.6(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 121.7(3) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C6 C5 C4 116.6(3) . .
C6 C5 C8 121.8(4) . .
C4 C5 C8 121.6(4) . .
C5 C6 C7 122.0(3) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 121.5(3) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 117.0(2) . .
C10 C9 C1 123.2(2) . .
C14 C9 C1 119.7(2) . .
C9 C10 C11 123.6(2) . .
C9 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C12 C11 C10 117.5(2) . .
C12 C11 C21 121.0(2) . .
C10 C11 C21 121.4(2) . .
O1 C12 C11 117.9(2) . .
O1 C12 C13 121.4(2) . .
C11 C12 C13 120.6(2) . .
C14 C13 C12 120.2(2) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
O2 C14 C13 121.4(2) . .
O2 C14 C9 117.5(2) . .
C13 C14 C9 121.1(2) . .
C16 C15 C20 116.9(2) . .
C16 C15 C1 122.6(2) . .
C20 C15 C1 120.4(2) . .
C15 C16 C17 123.7(2) . .
C15 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C16 C17 C18 116.9(2) . .
C16 C17 C21 122.6(2) . 2_656
C18 C17 C21 120.4(2) . 2_656
O4 C18 C19 121.7(2) . .
O4 C18 C17 117.3(2) . .
C19 C18 C17 121.0(2) . .
C18 C19 C20 120.1(2) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
O3 C20 C19 121.8(2) . .
O3 C20 C15 116.9(2) . .
C19 C20 C15 121.2(2) . .
C17 C21 C22 114.9(2) 2_656 .
C17 C21 C11 113.7(2) 2_656 .
C22 C21 C11 109.9(2) . .
C17 C21 H21 105.8 2_656 .
C22 C21 H21 105.8 . .
C11 C21 H21 105.8 . .
C27 C22 C23 117.3(3) . .
C27 C22 C21 123.8(2) . .
C23 C22 C21 118.8(2) . .
C24 C23 C22 121.7(3) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 121.1(3) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C26 C25 C24 117.3(3) . .
C26 C25 C29 121.5(4) . .
C24 C25 C29 121.2(4) . .
C25 C26 C27 121.9(3) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C22 C27 C26 120.7(3) . .
C22 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
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 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O5 C31 N1 124.1(4) . .
O5 C31 H31 117.9 . .
N1 C31 H31 117.9 . .
N2 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 H33A 109.5 . .
N2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O6 C34 N2 125.1(4) . .
O6 C34 H34 117.5 . .
N2 C34 H34 117.5 . .
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 . .
N3 C36 H36A 109.5 . .
N3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O7 C37 N3 125.5(3) . .
O7 C37 H37 117.3 . .
N3 C37 H37 117.3 . .
C38 C38 N4 65.2(4) 2_655 .
C38 C38 O8 65.8(4) 2_655 .
N4 C38 O8 131.0(6) . .
C38 C38 C40 136.0(6) 2_655 .
N4 C38 C40 70.8(7) . .
O8 C38 C40 158.2(9) . .
C38 C40 N4 46.1(4) . .
C31 N1 C28 120.8(3) . .
C31 N1 C30 122.9(3) . .
C28 N1 C30 116.2(3) . .
C34 N2 C33 120.2(3) . .
C34 N2 C32 122.9(4) . .
C33 N2 C32 116.9(4) . .
C37 N3 C35 120.2(3) . .
C37 N3 C36 122.3(3) . .
C35 N3 C36 117.4(3) . .
C38 N4 C38 49.5(7) . 2_655
C38 N4 C39 155.2(4) . .
C38 N4 C39 155.2(4) 2_655 .
C38 N4 C40 112.6(7) . 2_655
C38 N4 C40 63.1(6) 2_655 2_655
C39 N4 C40 92.1(5) . 2_655
C38 N4 C40 63.1(6) . .
C38 N4 C40 112.6(7) 2_655 .
C39 N4 C40 92.1(5) . .
C40 N4 C40 175.7(10) 2_655 .
C12 O1 H1A 109.5 . .
C14 O2 H2A 109.5 . .
C20 O3 H3A 109.5 . .
C18 O4 H4A 109.5 . .
C38 O8 C38 48.5(7) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.521(4) .
C1 C15 1.523(4) .
C1 C9 1.525(3) .
C1 H1 0.9800 .
C2 C3 1.374(4) .
C2 C7 1.390(4) .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 C6 1.374(5) .
C5 C8 1.509(5) .
C6 C7 1.374(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.387(3) .
C9 C14 1.390(4) .
C10 C11 1.392(3) .
C10 H10 0.9300 .
C11 C12 1.384(4) .
C11 C21 1.525(3) .
C12 O1 1.366(3) .
C12 C13 1.389(4) .
C13 C14 1.385(4) .
C13 H13 0.9300 .
C14 O2 1.367(3) .
C15 C16 1.389(4) .
C15 C20 1.394(4) .
C16 C17 1.392(3) .
C16 H16 0.9300 .
C17 C18 1.399(3) .
C17 C21 1.520(3) 2_656
C18 O4 1.371(3) .
C18 C19 1.379(4) .
C19 C20 1.383(4) .
C19 H19 0.9300 .
C20 O3 1.371(3) .
C21 C17 1.520(3) 2_656
C21 C22 1.524(4) .
C21 H21 0.9800 .
C22 C27 1.368(4) .
C22 C23 1.393(4) .
C23 C24 1.370(5) .
C23 H23 0.9300 .
C24 C25 1.381(5) .
C24 H24 0.9300 .
C25 C26 1.372(5) .
C25 C29 1.516(5) .
C26 C27 1.393(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 N1 1.437(4) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N1 1.451(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O5 1.245(4) .
C31 N1 1.309(4) .
C31 H31 0.9300 .
C32 N2 1.442(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N2 1.420(5) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O6 1.230(5) .
C34 N2 1.296(5) .
C34 H34 0.9300 .
C35 N3 1.442(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N3 1.457(4) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 O7 1.215(4) .
C37 N3 1.304(4) .
C37 H37 0.9300 .
C38 C38 1.029(14) 2_655
C38 N4 1.228(9) .
C38 O8 1.253(8) .
C38 C40 1.520(12) .
C39 N4 1.353(10) .
C40 N4 1.609(11) .
N4 C38 1.228(9) 2_655
N4 C40 1.609(11) 2_655
O1 H1A 0.8200 .
O2 H2A 0.8200 .
O3 H3A 0.8200 .
O4 H4A 0.8200 .
O8 C38 1.253(8) 2_655
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 O6 0.82 1.92 2.734(3) 172.9 6_566
O2 H2A O5 0.82 1.84 2.647(3) 168.7 5_667
O3 H3A O8 0.82 2.00 2.788(3) 161.7 1_556
O4 H4A O7 0.82 1.92 2.725(3) 168.8 5_667
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
C15 C1 C2 C3 3.5(4) . .
C9 C1 C2 C3 -126.5(3) . .
C15 C1 C2 C7 -175.6(2) . .
C9 C1 C2 C7 54.4(3) . .
C7 C2 C3 C4 -1.8(5) . .
C1 C2 C3 C4 179.1(3) . .
C2 C3 C4 C5 0.4(6) . .
C3 C4 C5 C6 1.0(6) . .
C3 C4 C5 C8 -178.0(4) . .
C4 C5 C6 C7 -1.0(5) . .
C8 C5 C6 C7 178.1(4) . .
C5 C6 C7 C2 -0.5(5) . .
C3 C2 C7 C6 1.8(4) . .
C1 C2 C7 C6 -179.0(3) . .
C2 C1 C9 C10 21.0(3) . .
C15 C1 C9 C10 -109.2(3) . .
C2 C1 C9 C14 -156.4(2) . .
C15 C1 C9 C14 73.4(3) . .
C14 C9 C10 C11 1.5(4) . .
C1 C9 C10 C11 -176.0(2) . .
C9 C10 C11 C12 -1.7(4) . .
C9 C10 C11 C21 175.7(2) . .
C10 C11 C12 O1 178.8(2) . .
C21 C11 C12 O1 1.5(4) . .
C10 C11 C12 C13 0.3(4) . .
C21 C11 C12 C13 -177.1(2) . .
O1 C12 C13 C14 -177.2(2) . .
C11 C12 C13 C14 1.3(4) . .
C12 C13 C14 O2 176.8(2) . .
C12 C13 C14 C9 -1.6(4) . .
C10 C9 C14 O2 -178.2(2) . .
C1 C9 C14 O2 -0.7(3) . .
C10 C9 C14 C13 0.2(4) . .
C1 C9 C14 C13 177.7(2) . .
C2 C1 C15 C16 -107.2(3) . .
C9 C1 C15 C16 22.8(3) . .
C2 C1 C15 C20 74.7(3) . .
C9 C1 C15 C20 -155.4(2) . .
C20 C15 C16 C17 1.0(4) . .
C1 C15 C16 C17 -177.3(2) . .
C15 C16 C17 C18 -0.2(4) . .
C15 C16 C17 C21 175.8(2) . 2_656
C16 C17 C18 O4 176.9(2) . .
C21 C17 C18 O4 0.8(4) 2_656 .
C16 C17 C18 C19 -1.2(4) . .
C21 C17 C18 C19 -177.3(2) 2_656 .
O4 C18 C19 C20 -176.2(2) . .
C17 C18 C19 C20 1.8(4) . .
C18 C19 C20 O3 177.3(3) . .
C18 C19 C20 C15 -1.0(4) . .
C16 C15 C20 O3 -178.7(2) . .
C1 C15 C20 O3 -0.5(4) . .
C16 C15 C20 C19 -0.4(4) . .
C1 C15 C20 C19 177.9(2) . .
C12 C11 C21 C17 -89.0(3) . 2_656
C10 C11 C21 C17 93.7(3) . 2_656
C12 C11 C21 C22 140.6(2) . .
C10 C11 C21 C22 -36.7(3) . .
C17 C21 C22 C27 -14.5(3) 2_656 .
C11 C21 C22 C27 115.3(3) . .
C17 C21 C22 C23 168.1(2) 2_656 .
C11 C21 C22 C23 -62.2(3) . .
C27 C22 C23 C24 -0.1(4) . .
C21 C22 C23 C24 177.5(3) . .
C22 C23 C24 C25 -0.1(5) . .
C23 C24 C25 C26 0.2(5) . .
C23 C24 C25 C29 -179.9(3) . .
C24 C25 C26 C27 -0.1(5) . .
C29 C25 C26 C27 179.9(3) . .
C23 C22 C27 C26 0.2(4) . .
C21 C22 C27 C26 -177.3(3) . .
C25 C26 C27 C22 0.0(5) . .
C38 C38 C40 N4 -2.5(17) 2_655 .
O8 C38 C40 N4 -176(3) . .
O5 C31 N1 C28 2.3(5) . .
O5 C31 N1 C30 177.5(3) . .
O6 C34 N2 C33 -3.0(7) . .
O6 C34 N2 C32 179.1(4) . .
O7 C37 N3 C35 -0.2(6) . .
O7 C37 N3 C36 -177.6(4) . .
O8 C38 N4 C38 0.005(4) . 2_655
C40 C38 N4 C38 -178.1(13) . 2_655
C38 C38 N4 C39 179.995(4) 2_655 .
O8 C38 N4 C39 180.000(1) . .
C40 C38 N4 C39 1.9(13) . .
C38 C38 N4 C40 -1.8(12) 2_655 2_655
O8 C38 N4 C40 -1.8(12) . 2_655
C40 C38 N4 C40 -179.94(5) . 2_655
C38 C38 N4 C40 178.1(13) 2_655 .
O8 C38 N4 C40 178.1(13) . .
C38 C40 N4 C38 1.6(10) . 2_655
C38 C40 N4 C39 -179.2(5) . .
C38 C40 N4 C40 0.8(5) . 2_655
N4 C38 O8 C38 -0.005(4) . 2_655
C40 C38 O8 C38 175(3) . 2_655
