#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/33/7013333.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_7013333
loop_
_publ_author_name
'Sílvia Carvalho'
'Carla Cruz'
'Rita Delgado'
'Michael G. B. Drew'
'Vítor Félix'
_publ_section_title
;
 Dinuclear copper and zinc complexes of a hexaazamacrocycle containing
 p-xylyl spacers and bridging anions: theoretical and spectroscopic
 studies
;
_journal_issue                   22
_journal_name_full               'Dalton Trans.'
_journal_page_first              4261
_journal_page_last               4270
_journal_paper_doi               10.1039/b306486g
_journal_year                    2003
_chemical_formula_moiety         '[Me2([30]pbz2N6].0.5H2O'
_chemical_formula_sum            'C30 H51 N6 O0.5'
_chemical_formula_weight         503.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.82(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.451(11)
_cell_length_b                   9.902(17)
_cell_length_c                   20.311(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3030(6)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7541
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   'not absorption correction'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3112
_refine_ls_wR_factor_ref         0.3512
_reflns_number_gt                2757
_reflns_number_total             4765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306486g.txt
_cod_data_source_block           '[Me2([30]pbz2N6].0.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C30 H51 N6 O0.50'
_cod_database_code               7013333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'-x, -y, -z'
'-x, y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.1735(3) 0.0076(4) 0.3716(2) 0.0590(12) Uani 1 d D . .
H2A H 0.2102 0.0412 0.4134 0.071 Uiso 1 calc R . .
H2B H 0.1816 0.0672 0.3355 0.071 Uiso 1 calc R . .
N1 N 0.0804(3) 0.0120(4) 0.3763(2) 0.0595(10) Uani 1 d D . .
H1A H 0.0459(9) -0.031(4) 0.3446(14) 0.071 Uiso 1 d D . .
C3 C 0.2042(3) -0.1322(4) 0.3583(2) 0.0590(12) Uani 1 d . . .
H3A H 0.2064 -0.1879 0.3979 0.071 Uiso 1 calc R . .
H3B H 0.1616 -0.1722 0.3211 0.071 Uiso 1 calc R . .
C4 C 0.3915(4) -0.1639(5) 0.4505(3) 0.0877(18) Uani 1 d . . .
H4A H 0.4129 -0.2463 0.4349 0.105 Uiso 1 calc R . .
H4B H 0.3418 -0.1832 0.4701 0.105 Uiso 1 calc R . .
H4C H 0.4379 -0.1229 0.4837 0.105 Uiso 1 calc R . .
C5 C 0.2940(3) -0.1310(4) 0.3416(2) 0.0560(12) Uani 1 d . . .
H5A H 0.3106 -0.2232 0.3339 0.067 Uiso 1 calc R . .
H5B H 0.2901 -0.0814 0.2999 0.067 Uiso 1 calc R . .
N51 N 0.3638(2) -0.0713(3) 0.39343(17) 0.0493(9) Uani 1 d . . .
C6 C 0.4403(3) -0.0341(4) 0.3668(2) 0.0611(12) Uani 1 d . . .
H6A H 0.4531 -0.1066 0.3383 0.073 Uiso 1 calc R . .
H6B H 0.4914 -0.0238 0.4040 0.073 Uiso 1 calc R . .
C7 C 0.4270(3) 0.0956(4) 0.3263(2) 0.0568(11) Uani 1 d . . .
H7A H 0.4798 0.1138 0.3094 0.068 Uiso 1 calc R . .
H7B H 0.3779 0.0838 0.2876 0.068 Uiso 1 calc R . .
C8 C 0.4082(3) 0.2156(4) 0.3669(2) 0.0570(12) Uani 1 d . . .
H8A H 0.3490 0.2073 0.3753 0.068 Uiso 1 calc R . .
H8B H 0.4502 0.2166 0.4102 0.068 Uiso 1 calc R . .
N9 N 0.4148(3) 0.3418(3) 0.33164(19) 0.0517(10) Uani 1 d D . .
H9A H 0.4682(12) 0.345(4) 0.327(2) 0.046(12) Uiso 1 d D . .
C10 C 0.3970(3) 0.4604(4) 0.3687(2) 0.0555(11) Uani 1 d . . .
H10A H 0.4128 0.5403 0.3464 0.067 Uiso 1 calc R . .
H10B H 0.4351 0.4575 0.4137 0.067 Uiso 1 calc R . .
C11 C 0.3023(3) 0.4738(3) 0.3752(2) 0.0467(10) Uani 1 d . . .
C12 C 0.2324(3) 0.4791(4) 0.3185(2) 0.0574(12) Uani 1 d . . .
H12 H 0.2442 0.4726 0.2757 0.069 Uiso 1 calc R . .
C13 C 0.1462(3) 0.4938(4) 0.3252(2) 0.0613(12) Uani 1 d . . .
H13 H 0.1008 0.4962 0.2865 0.074 Uiso 1 calc R . .
C14 C 0.1248(3) 0.5051(4) 0.3872(2) 0.0560(12) Uani 1 d . . .
C15 C 0.1934(4) 0.4993(4) 0.4429(2) 0.0664(14) Uani 1 d . . .
H15 H 0.1811 0.5059 0.4856 0.080 Uiso 1 calc R . .
C16 C 0.2807(3) 0.4838(4) 0.4373(2) 0.0613(12) Uani 1 d . . .
H16 H 0.3255 0.4799 0.4763 0.074 Uiso 1 calc R . .
C17 C 0.0304(3) 0.5196(4) 0.3935(3) 0.0744(15) Uani 1 d . . .
H17A H -0.0060 0.4549 0.3638 0.089 Uiso 1 calc R . .
H17B H 0.0269 0.4981 0.4395 0.089 Uiso 1 calc R . .
N18 N -0.0047(3) 0.6524(3) 0.3773(2) 0.0572(10) Uani 1 d D . .
H18A H 0.0296(11) 0.711(3) 0.399(2) 0.079(17) Uiso 1 d D . .
C19 C -0.0971(3) 0.6624(4) 0.3819(3) 0.0738(15) Uani 1 d D . .
H19A H -0.1015 0.6383 0.4274 0.089 Uiso 1 calc R . .
H19B H -0.1317 0.5974 0.3512 0.089 Uiso 1 calc R . .
C20 C -0.1363(3) 0.7991(4) 0.3658(3) 0.0713(15) Uani 1 d . . .
H20A H -0.1143 0.8368 0.3285 0.086 Uiso 1 calc R . .
H20B H -0.1169 0.8575 0.4046 0.086 Uiso 1 calc R . .
C21 C -0.2369(4) 0.7974(5) 0.3471(3) 0.0897(18) Uani 1 d . . .
H21A H -0.2578 0.8895 0.3384 0.108 Uiso 1 calc R . .
H21B H -0.2557 0.7472 0.3053 0.108 Uiso 1 calc R . .
N22 N -0.2797(2) 0.7388(3) 0.39765(17) 0.0502(9) Uani 1 d . . .
C23 C -0.2832(7) 0.8278(6) 0.4506(3) 0.138(3) Uani 1 d . . .
H23A H -0.3164 0.9067 0.4330 0.166 Uiso 1 calc R . .
H23B H -0.2240 0.8537 0.4728 0.166 Uiso 1 calc R . .
H23C H -0.3114 0.7840 0.4825 0.166 Uiso 1 calc R . .
C24 C -0.3703(4) 0.7034(5) 0.3677(3) 0.0922(19) Uani 1 d . . .
H24A H -0.3975 0.7780 0.3397 0.111 Uiso 1 calc R . .
H24B H -0.4021 0.6921 0.4035 0.111 Uiso 1 calc R . .
C25 C -0.3818(3) 0.5757(4) 0.3249(2) 0.0614(12) Uani 1 d . . .
H25A H -0.4446 0.5568 0.3093 0.074 Uiso 1 calc R . .
H25B H -0.3571 0.5904 0.2855 0.074 Uiso 1 calc R . .
C26 C -0.3369(3) 0.4552(4) 0.3636(2) 0.0670(13) Uani 1 d . . .
H26A H -0.2732 0.4620 0.3680 0.080 Uiso 1 calc R . .
H26B H -0.3484 0.4551 0.4086 0.080 Uiso 1 calc R . .
N27 N -0.3687(3) 0.3292(3) 0.32966(19) 0.0564(10) Uani 1 d D . .
H27A H -0.360(4) 0.337(5) 0.2898(13) 0.10(2) Uiso 1 d D . .
C28 C -0.3260(3) 0.2114(4) 0.3665(3) 0.0606(12) Uani 1 d . . .
H28A H -0.3544 0.1310 0.3444 0.073 Uiso 1 calc R . .
H28B H -0.3371 0.2136 0.4116 0.073 Uiso 1 calc R . .
C29 C -0.2274(3) 0.1980(4) 0.3726(2) 0.0516(11) Uani 1 d . . .
C30 C -0.1915(3) 0.1960(4) 0.3156(2) 0.0597(12) Uani 1 d . . .
H30 H -0.2287 0.2062 0.2732 0.072 Uiso 1 calc R . .
C31 C -0.1692(4) 0.1837(5) 0.4338(3) 0.0685(13) Uani 1 d . . .
H31 H -0.1907 0.1853 0.4730 0.082 Uiso 1 calc R . .
C32 C -0.0797(4) 0.1669(5) 0.4386(3) 0.0755(15) Uani 1 d . . .
H32 H -0.0424 0.1565 0.4811 0.091 Uiso 1 calc R . .
C33 C -0.0437(3) 0.1653(4) 0.3825(3) 0.0581(12) Uani 1 d . . .
C34 C -0.1010(3) 0.1793(4) 0.3210(3) 0.0675(13) Uani 1 d . . .
H34 H -0.0789 0.1775 0.2820 0.081 Uiso 1 calc R . .
C35 C 0.0547(3) 0.1502(4) 0.3866(3) 0.0764(16) Uani 1 d . . .
H35A H 0.0715 0.2077 0.3529 0.092 Uiso 1 calc R . .
H35B H 0.0870 0.1807 0.4307 0.092 Uiso 1 calc R . .
O100 O 0.0000 0.8033(7) 0.2500 0.106(2) Uani 1 d SD . .
H101 H 0.0419(14) 0.8538(14) 0.249(4) 0.128 Uiso 1 d 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'
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
N1 C2 C3 113.1(4) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C35 N1 C2 110.0(4) . . ?
C35 N1 H1A 115(3) . . ?
C2 N1 H1A 113.3(13) . . ?
C5 C3 C2 112.1(4) . . ?
C5 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C5 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N51 C4 H4A 109.5 . . ?
N51 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N51 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N51 C5 C3 114.5(4) . . ?
N51 C5 H5A 108.6 . . ?
C3 C5 H5A 108.6 . . ?
N51 C5 H5B 108.6 . . ?
C3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 N51 C5 111.6(4) . . ?
C6 N51 C4 109.5(4) . . ?
C5 N51 C4 110.9(4) . . ?
N51 C6 C7 113.2(4) . . ?
N51 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N51 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 112.9(4) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N9 C8 C7 111.3(4) . . ?
N9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 N9 C8 113.3(4) . . ?
C10 N9 H9A 109(3) . . ?
C8 N9 H9A 105(3) . . ?
N9 C10 C11 114.6(3) . . ?
N9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C16 C11 C12 116.9(4) . . ?
C16 C11 C10 121.6(4) . . ?
C12 C11 C10 121.5(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 117.0(4) . . ?
C15 C14 C17 121.5(4) . . ?
C13 C14 C17 121.5(5) . . ?
C14 C15 C16 121.7(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 121.3(4) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N18 C17 C14 113.2(4) . . ?
N18 C17 H17A 108.9 . . ?
C14 C17 H17A 108.9 . . ?
N18 C17 H17B 108.9 . . ?
C14 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 N18 C19 112.0(3) . . ?
C17 N18 H18A 111(3) . . ?
C19 N18 H18A 115.3(13) . . ?
N18 C19 C20 113.9(4) . . ?
N18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 112.9(4) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N22 C21 C20 115.3(5) . . ?
N22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
N22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 N22 C24 106.2(6) . . ?
C23 N22 C21 113.0(5) . . ?
C24 N22 C21 110.4(5) . . ?
N22 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N22 C24 C25 115.0(4) . . ?
N22 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
N22 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 112.2(4) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N27 C26 C25 111.3(4) . . ?
N27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 N27 C28 112.0(4) . . ?
C26 N27 H27A 105(4) . . ?
C28 N27 H27A 114(4) . . ?
N27 C28 C29 116.5(4) . . ?
N27 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N27 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C31 C29 C30 116.7(5) . . ?
C31 C29 C28 122.2(4) . . ?
C30 C29 C28 121.1(4) . . ?
C34 C30 C29 121.2(5) . . ?
C34 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C31 C32 121.7(5) . . ?
C29 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 121.9(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.2(5) . . ?
C34 C33 C35 120.1(5) . . ?
C32 C33 C35 122.8(5) . . ?
C33 C34 C30 121.4(5) . . ?
C33 C34 H34 119.3 . . ?
C30 C34 H34 119.3 . . ?
N1 C35 C33 112.9(4) . . ?
N1 C35 H35A 109.0 . . ?
C33 C35 H35A 109.0 . . ?
N1 C35 H35B 109.0 . . ?
C33 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
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
C2 N1 1.463(6) . ?
C2 C3 1.507(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C35 1.453(6) . ?
N1 H1A 0.851(10) . ?
C3 C5 1.500(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N51 1.465(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N51 1.454(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N51 C6 1.453(6) . ?
C6 C7 1.514(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.512(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N9 1.456(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N9 C10 1.454(5) . ?
N9 H9A 0.854(10) . ?
C10 C11 1.504(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.379(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(7) . ?
C14 C17 1.499(6) . ?
C15 C16 1.386(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N18 1.433(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N18 C19 1.455(6) . ?
N18 H18A 0.847(10) . ?
C19 C20 1.490(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.516(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N22 1.461(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N22 C23 1.401(6) . ?
N22 C24 1.439(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.523(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.510(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N27 1.457(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N27 C28 1.461(6) . ?
N27 H27A 0.855(10) . ?
C28 C29 1.506(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C31 1.371(7) . ?
C29 C30 1.391(6) . ?
C30 C34 1.388(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(7) . ?
C33 C35 1.511(7) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
O100 H101 0.820(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21145874
