#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305519.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_4305519
loop_
_publ_author_name
'Jeffery A. Driscoll'
'Paul H. Keyes'
'Mary Jane Heeg'
'Paul A. Heiney'
'Claudio N. Verani'
_publ_contact_author             'Claudio N. Verani'
_publ_contact_author_address
; Department of Chemistry
Wayne State University
5101 Cass Ave.
Detroit, Michigan 48202
U.S.A.
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_phone       '313 577 1076'
_publ_section_title
;
Influence of the Apical Ligand in the Thermotropic Mesomorphism of Cationic
Copper-Based Surfactants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7225
_journal_page_last               7232
_journal_paper_doi               10.1021/ic8005162
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H72 Cu N6 O6'
_chemical_formula_weight         796.58
_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
_cell_angle_alpha                79.7670(10)
_cell_angle_beta                 78.7590(10)
_cell_angle_gamma                69.3760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5722(2)
_cell_length_b                   11.6249(3)
_cell_length_c                   21.4333(5)
_cell_measurement_reflns_used    7486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.3
_cell_volume                     2173.85(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58689
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat rod'
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0452
_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)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                7831
_reflns_number_total             10814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8005162-file001_1.cif
_cod_data_source_block           rnit
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305519
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66613(2) 0.85746(2) 0.602856(11) 0.01362(7) Uani 1 1 d . . .
N1 N 0.61350(17) 1.03526(14) 0.61628(7) 0.0143(3) Uani 1 1 d . . .
C1 C 0.4768(2) 1.12319(17) 0.62666(9) 0.0163(4) Uani 1 1 d . . .
H1 H 0.3891 1.0996 0.6328 0.020 Uiso 1 1 calc R . .
C2 C 0.4593(2) 1.24474(18) 0.62874(9) 0.0181(4) Uani 1 1 d . . .
H2 H 0.3615 1.3036 0.6369 0.022 Uiso 1 1 calc R . .
C3 C 0.5869(2) 1.28052(18) 0.61869(9) 0.0204(4) Uani 1 1 d . . .
H3 H 0.5778 1.3643 0.6197 0.024 Uiso 1 1 calc R . .
C4 C 0.7280(2) 1.19154(18) 0.60718(9) 0.0187(4) Uani 1 1 d . . .
H4 H 0.8169 1.2138 0.5997 0.022 Uiso 1 1 calc R . .
C5 C 0.7373(2) 1.07071(17) 0.60679(9) 0.0147(4) Uani 1 1 d . . .
C6 C 0.8850(2) 0.96794(17) 0.59575(9) 0.0166(4) Uani 1 1 d . . .
H6A H 0.9193 0.9650 0.5492 0.020 Uiso 1 1 calc R . .
H6B H 0.9627 0.9826 0.6147 0.020 Uiso 1 1 calc R . .
N2 N 0.86383(18) 0.84967(15) 0.62579(8) 0.0149(3) Uani 1 1 d . . .
C7 C 0.8692(2) 0.83226(18) 0.69570(9) 0.0182(4) Uani 1 1 d . . .
H7A H 0.7849 0.8987 0.7160 0.022 Uiso 1 1 calc R . .
H7B H 0.9648 0.8393 0.7029 0.022 Uiso 1 1 calc R . .
C8 C 0.8582(2) 0.70790(18) 0.72701(9) 0.0184(4) Uani 1 1 d . . .
H8A H 0.9333 0.6424 0.7025 0.022 Uiso 1 1 calc R . .
H8B H 0.7569 0.7058 0.7247 0.022 Uiso 1 1 calc R . .
C9 C 0.8847(2) 0.67910(18) 0.79676(9) 0.0213(4) Uani 1 1 d . . .
H9A H 0.9786 0.6937 0.8002 0.026 Uiso 1 1 calc R . .
H9B H 0.8002 0.7359 0.8228 0.026 Uiso 1 1 calc R . .
C10 C 0.8973(2) 0.54639(18) 0.82330(9) 0.0203(4) Uani 1 1 d . . .
H10A H 0.9771 0.4905 0.7951 0.024 Uiso 1 1 calc R . .
H10B H 0.8009 0.5340 0.8218 0.024 Uiso 1 1 calc R . .
C11 C 0.9332(2) 0.50916(19) 0.89163(9) 0.0220(4) Uani 1 1 d . . .
H11A H 1.0291 0.5220 0.8935 0.026 Uiso 1 1 calc R . .
H11B H 0.8527 0.5637 0.9202 0.026 Uiso 1 1 calc R . .
C12 C 0.9471(2) 0.37518(19) 0.91612(10) 0.0219(4) Uani 1 1 d . . .
H12A H 0.8500 0.3634 0.9153 0.026 Uiso 1 1 calc R . .
H12B H 1.0249 0.3212 0.8865 0.026 Uiso 1 1 calc R . .
C13 C 0.9880(2) 0.33375(19) 0.98324(10) 0.0227(4) Uani 1 1 d . . .
H13A H 0.9110 0.3883 1.0129 0.027 Uiso 1 1 calc R . .
H13B H 1.0859 0.3441 0.9840 0.027 Uiso 1 1 calc R . .
C14 C 0.9992(2) 0.20055(19) 1.00756(10) 0.0223(4) Uani 1 1 d . . .
H14A H 1.0767 0.1460 0.9781 0.027 Uiso 1 1 calc R . .
H14B H 0.9015 0.1901 1.0065 0.027 Uiso 1 1 calc R . .
C15 C 1.0391(2) 0.15854(19) 1.07523(10) 0.0229(4) Uani 1 1 d . . .
H15A H 1.1376 0.1677 1.0763 0.027 Uiso 1 1 calc R . .
H15B H 0.9625 0.2136 1.1047 0.027 Uiso 1 1 calc R . .
C16 C 1.0480(2) 0.02583(19) 1.09931(10) 0.0234(5) Uani 1 1 d . . .
H16A H 1.1261 -0.0293 1.0703 0.028 Uiso 1 1 calc R . .
H16B H 0.9501 0.0163 1.0974 0.028 Uiso 1 1 calc R . .
C17 C 1.0846(2) -0.01588(19) 1.16729(10) 0.0236(5) Uani 1 1 d . . .
H17A H 1.1816 -0.0051 1.1695 0.028 Uiso 1 1 calc R . .
H17B H 1.0055 0.0380 1.1965 0.028 Uiso 1 1 calc R . .
C18 C 1.0960(3) -0.1497(2) 1.19031(10) 0.0293(5) Uani 1 1 d . . .
H18A H 0.9986 -0.1601 1.1885 0.035 Uiso 1 1 calc R . .
H18B H 1.1743 -0.2034 1.1607 0.035 Uiso 1 1 calc R . .
C19 C 1.1342(3) -0.1925(2) 1.25789(10) 0.0316(5) Uani 1 1 d . . .
H19A H 1.0521 -0.1431 1.2880 0.038 Uiso 1 1 calc R . .
H19B H 1.2279 -0.1768 1.2607 0.038 Uiso 1 1 calc R . .
C20 C 1.1558(4) -0.3292(2) 1.27818(12) 0.0540(8) Uani 1 1 d . . .
H20A H 1.0600 -0.3437 1.2804 0.065 Uiso 1 1 calc R . .
H20B H 1.1894 -0.3537 1.3204 0.065 Uiso 1 1 calc R . .
H20C H 1.2319 -0.3784 1.2468 0.065 Uiso 1 1 calc R . .
N3 N 0.72022(17) 0.68536(14) 0.58058(7) 0.0144(3) Uani 1 1 d . . .
C21 C 0.8497(2) 0.58960(17) 0.58494(9) 0.0171(4) Uani 1 1 d . . .
H21 H 0.9228 0.5964 0.6070 0.021 Uiso 1 1 calc R . .
C22 C 0.8794(2) 0.48259(18) 0.55852(9) 0.0194(4) Uani 1 1 d . . .
H22 H 0.9699 0.4155 0.5637 0.023 Uiso 1 1 calc R . .
C23 C 0.7758(2) 0.47359(18) 0.52420(9) 0.0212(4) Uani 1 1 d . . .
H23 H 0.7957 0.4018 0.5041 0.025 Uiso 1 1 calc R . .
C24 C 0.6427(2) 0.57175(18) 0.51991(9) 0.0202(4) Uani 1 1 d . . .
H24 H 0.5698 0.5679 0.4967 0.024 Uiso 1 1 calc R . .
C25 C 0.6163(2) 0.67492(17) 0.54937(9) 0.0151(4) Uani 1 1 d . . .
C26 C 0.4734(2) 0.78442(17) 0.54835(9) 0.0167(4) Uani 1 1 d . . .
H26A H 0.4775 0.8378 0.5070 0.020 Uiso 1 1 calc R . .
H26B H 0.3856 0.7558 0.5531 0.020 Uiso 1 1 calc R . .
N4 N 0.45733(18) 0.85546(16) 0.60184(8) 0.0154(3) Uani 1 1 d . . .
C27 C 0.3938(2) 0.79683(18) 0.66324(9) 0.0193(4) Uani 1 1 d . . .
H27A H 0.4591 0.7096 0.6709 0.023 Uiso 1 1 calc R . .
H27B H 0.2926 0.7968 0.6591 0.023 Uiso 1 1 calc R . .
C28 C 0.3805(2) 0.86189(19) 0.72076(9) 0.0212(4) Uani 1 1 d . . .
H28A H 0.3096 0.9475 0.7148 0.025 Uiso 1 1 calc R . .
H28B H 0.4803 0.8666 0.7237 0.025 Uiso 1 1 calc R . .
C29 C 0.3245(2) 0.79394(19) 0.78319(10) 0.0237(5) Uani 1 1 d . . .
H29A H 0.2943 0.8492 0.8172 0.028 Uiso 1 1 calc R . .
H29B H 0.2332 0.7780 0.7772 0.028 Uiso 1 1 calc R . .
C30 C 0.4380(2) 0.6717(2) 0.80616(10) 0.0287(5) Uani 1 1 d . . .
H30A H 0.5270 0.6878 0.8149 0.034 Uiso 1 1 calc R . .
H30B H 0.4725 0.6176 0.7715 0.034 Uiso 1 1 calc R . .
C31 C 0.3748(2) 0.6040(2) 0.86633(10) 0.0289(5) Uani 1 1 d . . .
H31A H 0.2871 0.5867 0.8573 0.035 Uiso 1 1 calc R . .
H31B H 0.3383 0.6591 0.9006 0.035 Uiso 1 1 calc R . .
C32 C 0.4881(2) 0.4826(2) 0.89080(11) 0.0337(6) Uani 1 1 d . . .
H32A H 0.5280 0.4289 0.8559 0.040 Uiso 1 1 calc R . .
H32B H 0.5738 0.5003 0.9017 0.040 Uiso 1 1 calc R . .
C33 C 0.4229(2) 0.4124(2) 0.94926(11) 0.0326(5) Uani 1 1 d . . .
H33A H 0.3357 0.3964 0.9387 0.039 Uiso 1 1 calc R . .
H33B H 0.3854 0.4652 0.9845 0.039 Uiso 1 1 calc R . .
C34 C 0.5357(3) 0.2894(2) 0.97260(11) 0.0352(6) Uani 1 1 d . . .
H34A H 0.5750 0.2373 0.9370 0.042 Uiso 1 1 calc R . .
H34B H 0.6219 0.3056 0.9840 0.042 Uiso 1 1 calc R . .
C35 C 0.4700(3) 0.2176(2) 1.03023(11) 0.0350(6) Uani 1 1 d . . .
H35A H 0.3817 0.2039 1.0193 0.042 Uiso 1 1 calc R . .
H35B H 0.4337 0.2687 1.0662 0.042 Uiso 1 1 calc R . .
C36 C 0.5812(3) 0.0926(2) 1.05242(11) 0.0344(6) Uani 1 1 d . . .
H36A H 0.6185 0.0419 1.0163 0.041 Uiso 1 1 calc R . .
H36B H 0.6688 0.1063 1.0640 0.041 Uiso 1 1 calc R . .
C37 C 0.5140(3) 0.0205(2) 1.10955(11) 0.0347(6) Uani 1 1 d . . .
H37A H 0.4769 0.0712 1.1457 0.042 Uiso 1 1 calc R . .
H37B H 0.4261 0.0071 1.0980 0.042 Uiso 1 1 calc R . .
C38 C 0.6243(2) -0.1044(2) 1.13172(11) 0.0323(5) Uani 1 1 d . . .
H38A H 0.6651 -0.1536 1.0950 0.039 Uiso 1 1 calc R . .
H38B H 0.7099 -0.0907 1.1452 0.039 Uiso 1 1 calc R . .
C39 C 0.5553(3) -0.1788(2) 1.18671(11) 0.0349(6) Uani 1 1 d . . .
H39A H 0.4693 -0.1922 1.1734 0.042 Uiso 1 1 calc R . .
H39B H 0.5154 -0.1302 1.2236 0.042 Uiso 1 1 calc R . .
C40 C 0.6669(3) -0.3040(2) 1.20794(12) 0.0419(6) Uani 1 1 d . . .
H40A H 0.7115 -0.3508 1.1711 0.050 Uiso 1 1 calc R . .
H40B H 0.6142 -0.3504 1.2408 0.050 Uiso 1 1 calc R . .
H40C H 0.7468 -0.2913 1.2256 0.050 Uiso 1 1 calc R . .
H1N2 H 0.933(2) 0.7980(19) 0.6106(10) 0.017(6) Uiso 1 1 d . . .
H1N4 H 0.399(2) 0.922(2) 0.5932(10) 0.022(6) Uiso 1 1 d . . .
O1 O 0.70415(14) 0.92677(12) 0.49215(6) 0.0185(3) Uani 1 1 d . . .
O2 O 0.83633(15) 0.91419(14) 0.39728(6) 0.0235(3) Uani 1 1 d . . .
O3 O 0.93795(15) 0.80441(13) 0.48037(7) 0.0227(3) Uani 1 1 d . . .
N5 N 0.82819(17) 0.88021(15) 0.45618(8) 0.0166(3) Uani 1 1 d . . .
O4 O 1.16348(15) 0.68448(13) 0.59998(7) 0.0239(3) Uani 1 1 d . . .
O5 O 1.15977(15) 0.50268(13) 0.64602(8) 0.0293(4) Uani 1 1 d . . .
O6 O 1.36778(16) 0.54465(14) 0.62690(10) 0.0444(5) Uani 1 1 d . . .
N6 N 1.23052(18) 0.57648(15) 0.62491(8) 0.0210(4) Uani 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'
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
_geom_angle_publ_flag
N3 Cu1 N1 174.60(6) . . ?
N3 Cu1 N4 81.15(7) . . ?
N1 Cu1 N4 98.79(6) . . ?
N3 Cu1 N2 100.24(6) . . ?
N1 Cu1 N2 81.06(6) . . ?
N4 Cu1 N2 166.77(7) . . ?
N3 Cu1 O1 88.77(5) . . ?
N1 Cu1 O1 85.84(5) . . ?
N4 Cu1 O1 94.04(6) . . ?
N2 Cu1 O1 99.14(6) . . ?
C1 N1 C5 117.80(16) . . ?
C1 N1 Cu1 129.84(13) . . ?
C5 N1 Cu1 112.00(12) . . ?
N1 C1 C2 122.89(17) . . ?
C1 C2 C3 118.97(18) . . ?
C4 C3 C2 118.80(18) . . ?
C5 C4 C3 119.09(18) . . ?
N1 C5 C4 122.44(17) . . ?
N1 C5 C6 114.75(16) . . ?
C4 C5 C6 122.82(16) . . ?
N2 C6 C5 108.71(15) . . ?
C6 N2 C7 110.86(15) . . ?
C6 N2 Cu1 104.92(11) . . ?
C7 N2 Cu1 114.32(12) . . ?
N2 C7 C8 112.00(15) . . ?
C7 C8 C9 113.62(16) . . ?
C10 C9 C8 111.98(16) . . ?
C9 C10 C11 114.68(17) . . ?
C12 C11 C10 113.08(17) . . ?
C13 C12 C11 114.48(17) . . ?
C12 C13 C14 114.04(17) . . ?
C13 C14 C15 114.32(17) . . ?
C16 C15 C14 113.81(17) . . ?
C15 C16 C17 114.09(17) . . ?
C18 C17 C16 113.50(17) . . ?
C19 C18 C17 113.84(18) . . ?
C18 C19 C20 112.86(19) . . ?
C21 N3 C25 118.59(16) . . ?
C21 N3 Cu1 129.08(13) . . ?
C25 N3 Cu1 111.67(12) . . ?
N3 C21 C22 122.28(18) . . ?
C21 C22 C23 119.26(18) . . ?
C22 C23 C24 118.42(18) . . ?
C25 C24 C23 119.83(18) . . ?
N3 C25 C24 121.51(17) . . ?
N3 C25 C26 115.17(16) . . ?
C24 C25 C26 123.31(17) . . ?
N4 C26 C25 108.84(15) . . ?
C26 N4 C27 110.61(15) . . ?
C26 N4 Cu1 104.96(11) . . ?
C27 N4 Cu1 113.03(12) . . ?
N4 C27 C28 113.42(16) . . ?
C27 C28 C29 111.63(17) . . ?
C30 C29 C28 115.12(17) . . ?
C29 C30 C31 113.34(17) . . ?
C30 C31 C32 114.04(17) . . ?
C33 C32 C31 113.98(18) . . ?
C32 C33 C34 113.78(18) . . ?
C35 C34 C33 113.90(19) . . ?
C34 C35 C36 114.04(19) . . ?
C37 C36 C35 113.76(19) . . ?
C38 C37 C36 113.95(19) . . ?
C39 C38 C37 113.90(18) . . ?
C38 C39 C40 113.20(19) . . ?
N5 O1 Cu1 122.05(11) . . ?
O3 N5 O2 121.63(16) . . ?
O3 N5 O1 119.73(16) . . ?
O2 N5 O1 118.62(15) . . ?
O6 N6 O5 120.66(17) . . ?
O6 N6 O4 119.10(17) . . ?
O5 N6 O4 120.23(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.0029(15) . ?
Cu1 N1 2.0075(15) . ?
Cu1 N4 2.0113(16) . ?
Cu1 N2 2.0142(16) . ?
Cu1 O1 2.3670(13) . ?
N1 C1 1.353(2) . ?
N1 C5 1.355(2) . ?
C1 C2 1.371(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.504(2) . ?
C6 N2 1.475(2) . ?
N2 C7 1.485(2) . ?
C7 C8 1.512(3) . ?
C8 C9 1.524(3) . ?
C9 C10 1.517(3) . ?
C10 C11 1.522(3) . ?
C11 C12 1.520(3) . ?
C12 C13 1.515(3) . ?
C13 C14 1.516(3) . ?
C14 C15 1.523(3) . ?
C15 C16 1.515(3) . ?
C16 C17 1.520(3) . ?
C17 C18 1.518(3) . ?
C18 C19 1.517(3) . ?
C19 C20 1.523(3) . ?
N3 C21 1.349(2) . ?
N3 C25 1.351(2) . ?
C21 C22 1.374(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.506(3) . ?
C26 N4 1.483(2) . ?
N4 C27 1.492(2) . ?
C27 C28 1.520(3) . ?
C28 C29 1.532(3) . ?
C29 C30 1.521(3) . ?
C30 C31 1.523(3) . ?
C31 C32 1.524(3) . ?
C32 C33 1.522(3) . ?
C33 C34 1.526(3) . ?
C34 C35 1.523(3) . ?
C35 C36 1.528(3) . ?
C36 C37 1.524(3) . ?
C37 C38 1.523(3) . ?
C38 C39 1.520(3) . ?
C39 C40 1.526(3) . ?
O1 N5 1.2789(19) . ?
O2 N5 1.250(2) . ?
O3 N5 1.2438(19) . ?
O4 N6 1.265(2) . ?
O5 N6 1.246(2) . ?
O6 N6 1.240(2) . ?
