#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033648.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_7033648
loop_
_publ_author_name
'Srungavruksham, Nagarjuna Kumar'
'Baskar, Viswanathan'
_publ_section_title
;
 Te4Se2O6 macrocycle stabilizing triangular planar and tetrahedral anions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4554
_journal_page_last               4559
_journal_paper_doi               10.1039/c4dt03911d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C80 H78 N2 O20 Se2 Te4'
_chemical_formula_sum            'C80 H78 N2 O20 Se2 Te4'
_chemical_formula_weight         2055.76
_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
;
2014-09-30 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.5360(10)
_cell_angle_beta                 109.9690(10)
_cell_angle_gamma                92.5130(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9793(8)
_cell_length_b                   13.0047(9)
_cell_length_c                   14.3277(10)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.27
_cell_volume                     1973.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18995
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   BRUKARSADBAS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+1.5976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                6724
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03911d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033648--7033650.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7033648
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
Te1 Te 0.566676(12) 0.548639(11) 0.347032(10) 0.01762(5) Uani 1 1 d .
Te2 Te 0.299317(12) 0.423293(12) 0.318737(11) 0.01828(5) Uani 1 1 d .
Se1 Se 0.807381(18) 0.718503(17) 0.547366(16) 0.01700(6) Uani 1 1 d .
O1 O 0.39347(13) 0.49389(12) 0.25555(11) 0.0195(3) Uani 1 1 d .
C8 C 0.5623(2) 0.68725(18) 0.30039(17) 0.0198(4) Uani 1 1 d .
O7 O 0.13409(16) 0.00147(14) -0.07965(14) 0.0334(4) Uani 1 1 d .
C27 C 0.0931(2) 0.54654(19) 0.33609(18) 0.0234(5) Uani 1 1 d .
H27 H 0.1173 0.5392 0.4024 0.028 Uiso 1 1 calc R
C34 C 0.9917(2) 0.8807(2) 0.5729(2) 0.0298(5) Uani 1 1 d .
H34 H 0.9309 0.9231 0.5644 0.036 Uiso 1 1 calc R
C22 C 0.15535(19) 0.50604(18) 0.26980(17) 0.0192(4) Uani 1 1 d .
O2 O 0.77469(13) 0.61032(13) 0.43482(12) 0.0232(3) Uani 1 1 d .
O3 O 0.84334(14) 0.66161(14) 0.64373(12) 0.0255(4) Uani 1 1 d .
O8 O 0.54238(17) 0.32570(16) 0.36187(15) 0.0375(4) Uani 1 1 d .
O5 O 0.56760(16) 0.95612(15) 0.20403(16) 0.0350(4) Uani 1 1 d .
C1 C 0.6208(2) 0.45736(17) 0.22575(17) 0.0190(4) Uani 1 1 d .
C15 C 0.2437(2) 0.28492(18) 0.18041(17) 0.0193(4) Uani 1 1 d .
C17 C 0.2930(2) 0.15276(19) 0.04740(18) 0.0237(5) Uani 1 1 d .
H17 H 0.3487 0.1276 0.0175 0.028 Uiso 1 1 calc R
C2 C 0.7310(2) 0.42304(19) 0.24690(19) 0.0242(5) Uani 1 1 d .
H2 H 0.7823 0.4373 0.3164 0.029 Uiso 1 1 calc R
C18 C 0.1760(2) 0.09676(19) 0.00436(19) 0.0258(5) Uani 1 1 d .
C24 C 0.0226(2) 0.57036(19) 0.13893(18) 0.0240(5) Uani 1 1 d .
H24 H -0.0007 0.5790 0.0732 0.029 Uiso 1 1 calc R
C16 C 0.3263(2) 0.24659(19) 0.13532(18) 0.0219(5) Uani 1 1 d .
H16 H 0.4047 0.2842 0.1644 0.026 Uiso 1 1 calc R
C29 C 0.9688(2) 0.77385(19) 0.56921(17) 0.0206(5) Uani 1 1 d .
C11 C 0.5602(2) 0.86871(19) 0.23735(19) 0.0260(5) Uani 1 1 d .
C23 C 0.1219(2) 0.52034(19) 0.17297(18) 0.0227(5) Uani 1 1 d .
H23 H 0.1658 0.4965 0.1303 0.027 Uiso 1 1 calc R
C19 C 0.0923(2) 0.1358(2) 0.04771(19) 0.0283(5) Uani 1 1 d .
H19 H 0.0133 0.0992 0.0172 0.034 Uiso 1 1 calc R
C30 C 1.0579(2) 0.7091(2) 0.58211(19) 0.0273(5) Uani 1 1 d .
H30 H 1.0404 0.6379 0.5799 0.033 Uiso 1 1 calc R
C10 C 0.6544(2) 0.80961(19) 0.24130(19) 0.0258(5) Uani 1 1 d .
H10 H 0.7168 0.8311 0.2231 0.031 Uiso 1 1 calc R
O6 O -0.14070(15) 0.65568(14) 0.17675(13) 0.0274(4) Uani 1 1 d .
N1 N 0.53802(15) 0.31811(14) 0.44440(13) 0.0159(4) Uani 1 1 d .
O10 O 0.44159(17) 0.27279(16) 0.44243(17) 0.0410(5) Uani 1 1 d .
O4 O 0.71605(17) 0.29540(17) -0.02477(14) 0.0426(5) Uani 1 1 d .
O9 O 0.62644(18) 0.34938(18) 0.52731(15) 0.0481(5) Uani 1 1 d .
C6 C 0.5438(2) 0.4359(2) 0.12153(18) 0.0255(5) Uani 1 1 d .
H6 H 0.4692 0.4588 0.1069 0.031 Uiso 1 1 calc R
C12 C 0.4675(2) 0.8381(2) 0.2660(2) 0.0276(5) Uani 1 1 d .
H12 H 0.4049 0.8782 0.2638 0.033 Uiso 1 1 calc R
C26 C -0.0040(2) 0.5972(2) 0.30305(18) 0.0247(5) Uani 1 1 d .
H26 H -0.0449 0.6249 0.3474 0.030 Uiso 1 1 calc R
C5 C 0.5785(2) 0.3807(2) 0.04023(19) 0.0304(6) Uani 1 1 d .
H5 H 0.5270 0.3661 -0.0293 0.037 Uiso 1 1 calc R
C25 C -0.0412(2) 0.60721(18) 0.20350(18) 0.0221(5) Uani 1 1 d .
C9 C 0.6554(2) 0.71871(19) 0.27234(18) 0.0237(5) Uani 1 1 d .
H9 H 0.7181 0.6787 0.2745 0.028 Uiso 1 1 calc R
C13 C 0.4692(2) 0.74699(19) 0.29791(19) 0.0241(5) Uani 1 1 d .
H13 H 0.4077 0.7263 0.3176 0.029 Uiso 1 1 calc R
C3 C 0.7664(2) 0.3671(2) 0.1648(2) 0.0273(5) Uani 1 1 d .
H3 H 0.8407 0.3436 0.1793 0.033 Uiso 1 1 calc R
C28 C -0.2004(2) 0.6415(2) 0.06784(19) 0.0306(6) Uani 1 1 d .
H28A H -0.1488 0.6780 0.0449 0.046 Uiso 1 1 calc R
H28B H -0.2734 0.6721 0.0580 0.046 Uiso 1 1 calc R
H28C H -0.2193 0.5650 0.0273 0.046 Uiso 1 1 calc R
C20 C 0.1258(2) 0.22872(19) 0.13606(18) 0.0244(5) Uani 1 1 d .
H20 H 0.0700 0.2537 0.1658 0.029 Uiso 1 1 calc R
C4 C 0.6900(2) 0.3468(2) 0.06179(19) 0.0290(5) Uani 1 1 d .
C33 C 1.1094(3) 0.9227(2) 0.5899(2) 0.0423(7) Uani 1 1 d .
H33 H 1.1280 0.9943 0.5933 0.051 Uiso 1 1 calc R
C32 C 1.1977(2) 0.8577(3) 0.6017(2) 0.0417(7) Uani 1 1 d .
H32 H 1.2754 0.8860 0.6123 0.050 Uiso 1 1 calc R
C21 C 0.2151(3) -0.0438(2) -0.1278(2) 0.0393(7) Uani 1 1 d .
H21A H 0.2451 0.0082 -0.1526 0.059 Uiso 1 1 calc R
H21B H 0.1737 -0.1093 -0.1862 0.059 Uiso 1 1 calc R
H21C H 0.2812 -0.0608 -0.0771 0.059 Uiso 1 1 calc R
C31 C 1.1732(2) 0.7522(2) 0.5983(2) 0.0356(6) Uani 1 1 d .
H31 H 1.2341 0.7098 0.6069 0.043 Uiso 1 1 calc R
C37 C 0.1938(3) 0.8615(2) 0.3551(3) 0.0470(8) Uani 1 1 d .
H37 H 0.1762 0.7984 0.3689 0.056 Uiso 1 1 calc R
C7 C 0.8298(3) 0.2611(2) -0.0078(2) 0.0402(7) Uani 1 1 d .
H7A H 0.8923 0.3231 0.0348 0.060 Uiso 1 1 calc R
H7B H 0.8378 0.2287 -0.0745 0.060 Uiso 1 1 calc R
H7C H 0.8363 0.2084 0.0276 0.060 Uiso 1 1 calc R
C36 C 0.1180(3) 0.8799(2) 0.2670(2) 0.0467(8) Uani 1 1 d .
H36 H 0.0482 0.8302 0.2223 0.056 Uiso 1 1 calc R
C14 C 0.4813(3) 1.0274(2) 0.2096(3) 0.0468(8) Uani 1 1 d .
H14A H 0.4025 0.9885 0.1624 0.070 Uiso 1 1 calc R
H14B H 0.5003 1.0883 0.1899 0.070 Uiso 1 1 calc R
H14C H 0.4830 1.0536 0.2804 0.070 Uiso 1 1 calc R
C38 C 0.2963(3) 0.9368(3) 0.4235(2) 0.0434(7) Uani 1 1 d .
H38 H 0.3469 0.9249 0.4836 0.052 Uiso 1 1 calc R
C40 C 0.2481(3) 1.0464(2) 0.3118(2) 0.0348(6) Uani 1 1 d .
H40 H 0.2673 1.1079 0.2965 0.042 Uiso 1 1 calc R
C39 C 0.3231(3) 1.0296(2) 0.4021(2) 0.0379(6) Uani 1 1 d .
H39 H 0.3913 1.0807 0.4482 0.046 Uiso 1 1 calc R
C35 C 0.1454(3) 0.9725(2) 0.2448(2) 0.0391(7) Uani 1 1 d .
H35 H 0.0946 0.9845 0.1848 0.047 Uiso 1 1 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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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_3
O1 Te1 C8 90.90(7) .
O1 Te1 C1 91.28(7) .
C8 Te1 C1 93.16(8) .
O1 Te1 O2 172.73(6) .
C8 Te1 O2 85.92(7) .
C1 Te1 O2 82.38(7) .
O1 Te2 C22 91.11(7) .
O1 Te2 C15 88.37(7) .
C22 Te2 C15 97.34(8) .
O1 Te2 O3 167.11(6) 2_666
C22 Te2 O3 79.48(7) 2_666
C15 Te2 O3 84.17(7) 2_666
O3 Se1 O2 103.91(8) .
O3 Se1 C29 97.16(9) .
O2 Se1 C29 99.78(8) .
Te1 O1 Te2 114.39(7) .
C13 C8 C9 120.3(2) .
C13 C8 Te1 120.90(16) .
C9 C8 Te1 118.84(16) .
C18 O7 C21 118.3(2) .
C26 C27 C22 119.9(2) .
C26 C27 H27 120.1 .
C22 C27 H27 120.1 .
C29 C34 C33 117.8(3) .
C29 C34 H34 121.1 .
C33 C34 H34 121.1 .
C23 C22 C27 119.9(2) .
C23 C22 Te2 120.55(16) .
C27 C22 Te2 119.51(16) .
Se1 O2 Te1 112.12(7) .
Se1 O3 Te2 122.62(8) 2_666
C11 O5 C14 117.7(2) .
C2 C1 C6 119.8(2) .
C2 C1 Te1 121.88(17) .
C6 C1 Te1 118.24(16) .
C16 C15 C20 119.5(2) .
C16 C15 Te2 119.76(16) .
C20 C15 Te2 120.65(17) .
C16 C17 C18 119.5(2) .
C16 C17 H17 120.2 .
C18 C17 H17 120.2 .
C1 C2 C3 120.4(2) .
C1 C2 H2 119.8 .
C3 C2 H2 119.8 .
O7 C18 C17 124.7(2) .
O7 C18 C19 115.1(2) .
C17 C18 C19 120.2(2) .
C25 C24 C23 119.7(2) .
C25 C24 H24 120.2 .
C23 C24 H24 120.2 .
C17 C16 C15 120.6(2) .
C17 C16 H16 119.7 .
C15 C16 H16 119.7 .
C34 C29 C30 122.2(2) .
C34 C29 Se1 117.13(18) .
C30 C29 Se1 120.69(18) .
O5 C11 C10 115.0(2) .
O5 C11 C12 124.6(2) .
C10 C11 C12 120.4(2) .
C22 C23 C24 120.1(2) .
C22 C23 H23 119.9 .
C24 C23 H23 119.9 .
C20 C19 C18 120.3(2) .
C20 C19 H19 119.8 .
C18 C19 H19 119.8 .
C31 C30 C29 119.0(2) .
C31 C30 H30 120.5 .
C29 C30 H30 120.5 .
C9 C10 C11 120.0(2) .
C9 C10 H10 120.0 .
C11 C10 H10 120.0 .
C25 O6 C28 117.25(18) .
O9 N1 O8 121.8(2) .
O9 N1 O10 119.2(2) .
O8 N1 O10 118.98(19) .
C4 O4 C7 117.8(2) .
C5 C6 C1 119.9(2) .
C5 C6 H6 120.0 .
C1 C6 H6 120.0 .
C11 C12 C13 119.5(2) .
C11 C12 H12 120.2 .
C13 C12 H12 120.2 .
C27 C26 C25 120.2(2) .
C27 C26 H26 119.9 .
C25 C26 H26 119.9 .
C6 C5 C4 120.2(2) .
C6 C5 H5 119.9 .
C4 C5 H5 119.9 .
O6 C25 C24 124.1(2) .
O6 C25 C26 115.8(2) .
C24 C25 C26 120.1(2) .
C10 C9 C8 119.9(2) .
C10 C9 H9 120.1 .
C8 C9 H9 120.1 .
C8 C13 C12 120.0(2) .
C8 C13 H13 120.0 .
C12 C13 H13 120.0 .
C4 C3 C2 119.4(2) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
O6 C28 H28A 109.5 .
O6 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
O6 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C19 C20 C15 119.8(2) .
C19 C20 H20 120.1 .
C15 C20 H20 120.1 .
O4 C4 C3 124.6(2) .
O4 C4 C5 115.1(2) .
C3 C4 C5 120.3(2) .
C32 C33 C34 119.8(3) .
C32 C33 H33 120.1 .
C34 C33 H33 120.1 .
C31 C32 C33 121.4(2) .
C31 C32 H32 119.3 .
C33 C32 H32 119.3 .
O7 C21 H21A 109.5 .
O7 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
O7 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C32 C31 C30 119.8(3) .
C32 C31 H31 120.1 .
C30 C31 H31 120.1 .
C36 C37 C38 120.0(3) .
C36 C37 H37 120.0 .
C38 C37 H37 120.0 .
O4 C7 H7A 109.5 .
O4 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
O4 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C37 C36 C35 120.2(3) .
C37 C36 H36 119.9 .
C35 C36 H36 119.9 .
O5 C14 H14A 109.5 .
O5 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
O5 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C39 C38 C37 119.9(3) .
C39 C38 H38 120.1 .
C37 C38 H38 120.1 .
C35 C40 C39 120.3(3) .
C35 C40 H40 119.8 .
C39 C40 H40 119.8 .
C38 C39 C40 119.9(3) .
C38 C39 H39 120.1 .
C40 C39 H39 120.1 .
C40 C35 C36 119.7(3) .
C40 C35 H35 120.2 .
C36 C35 H35 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O1 1.9952(14) .
Te1 C8 2.100(2) .
Te1 C1 2.108(2) .
Te1 O2 2.3475(15) .
Te2 O1 2.0105(15) .
Te2 C22 2.101(2) .
Te2 C15 2.110(2) .
Te2 O3 2.2909(15) 2_666
Se1 O3 1.6961(15) .
Se1 O2 1.6989(15) .
Se1 C29 1.919(2) .
C8 C13 1.384(3) .
C8 C9 1.391(3) .
O7 C18 1.368(3) .
O7 C21 1.424(3) .
C27 C26 1.375(3) .
C27 C22 1.397(3) .
C27 H27 0.9300 .
C34 C29 1.386(3) .
C34 C33 1.402(4) .
C34 H34 0.9300 .
C22 C23 1.379(3) .
O3 Te2 2.2910(15) 2_666
O8 N1 1.234(2) .
O5 C11 1.369(3) .
O5 C14 1.425(3) .
C1 C2 1.376(3) .
C1 C6 1.394(3) .
C15 C16 1.390(3) .
C15 C20 1.395(3) .
C17 C16 1.387(3) .
C17 C18 1.387(3) .
C17 H17 0.9300 .
C2 C3 1.394(3) .
C2 H2 0.9300 .
C18 C19 1.389(3) .
C24 C25 1.385(3) .
C24 C23 1.392(3) .
C24 H24 0.9300 .
C16 H16 0.9300 .
C29 C30 1.386(3) .
C11 C10 1.387(3) .
C11 C12 1.389(3) .
C23 H23 0.9300 .
C19 C20 1.383(3) .
C19 H19 0.9300 .
C30 C31 1.382(4) .
C30 H30 0.9300 .
C10 C9 1.382(3) .
C10 H10 0.9300 .
O6 C25 1.365(3) .
O6 C28 1.426(3) .
N1 O9 1.229(3) .
N1 O10 1.261(3) .
O4 C4 1.366(3) .
O4 C7 1.417(3) .
C6 C5 1.377(3) .
C6 H6 0.9300 .
C12 C13 1.392(3) .
C12 H12 0.9300 .
C26 C25 1.390(3) .
C26 H26 0.9300 .
C5 C4 1.388(4) .
C5 H5 0.9300 .
C9 H9 0.9300 .
C13 H13 0.9300 .
C3 C4 1.381(4) .
C3 H3 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C20 H20 0.9300 .
C33 C32 1.380(4) .
C33 H33 0.9300 .
C32 C31 1.373(4) .
C32 H32 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C31 H31 0.9300 .
C37 C36 1.376(5) .
C37 C38 1.386(5) .
C37 H37 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C36 C35 1.389(4) .
C36 H36 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C38 C39 1.382(4) .
C38 H38 0.9300 .
C40 C35 1.375(4) .
C40 C39 1.386(4) .
C40 H40 0.9300 .
C39 H39 0.9300 .
C35 H35 0.9300 .
