#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/00/7150002.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_7150002
loop_
_publ_author_name
'Kazmaier, Uli'
'Hebach, Christina'
'Watzke, Anja'
'Maier, Sabine'
'Mues, Heike'
'Huch, Volker'
_publ_section_title
;
 A straightforward approach towards cyclic peptides via ring-closing
 metathesis--scope and limitations.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              136
_journal_page_last               145
_journal_paper_doi               10.1039/b411228h
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C26 H35 N3 O7'
_chemical_formula_weight         501.57
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.131(2)
_cell_length_b                   20.904(4)
_cell_length_c                   12.459(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2636.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image Plate'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16604
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   N/A
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0359
_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)+(0.0491P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                6922
_reflns_number_total             8015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411228h-cd.txt
_cod_data_source_block           shelxs1891
_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 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7150002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.33328(14) 0.80333(7) 0.28104(11) 0.0382(3) Uani 1 1 d . . .
N1 N 0.23948(15) 0.83342(7) 0.43639(13) 0.0332(4) Uani 1 1 d . . .
C1 C 0.26971(19) 0.84269(9) 0.33258(16) 0.0325(4) Uani 1 1 d . . .
C2 C 0.21839(19) 0.90267(10) 0.27237(17) 0.0368(5) Uani 1 1 d . . .
H2 H 0.2250 0.9408 0.3180 0.044 Uiso 1 1 calc R . .
N2 N 0.29043(16) 0.91077(8) 0.17390(13) 0.0381(4) Uani 1 1 d . . .
C3 C 0.2249(2) 0.87993(11) 0.08028(18) 0.0450(5) Uani 1 1 d . . .
H3A H 0.2779 0.8451 0.0541 0.054 Uiso 1 1 calc R . .
H3B H 0.2079 0.9104 0.0226 0.054 Uiso 1 1 calc R . .
C4 C 0.0962(2) 0.85524(13) 0.12375(19) 0.0516(6) Uani 1 1 d . . .
H4A H 0.0231 0.8625 0.0724 0.062 Uiso 1 1 calc R . .
H4B H 0.1023 0.8098 0.1388 0.062 Uiso 1 1 calc R . .
C5 C 0.0774(2) 0.89269(12) 0.22607(18) 0.0475(5) Uani 1 1 d . . .
H5A H 0.0251 0.8686 0.2754 0.057 Uiso 1 1 calc R . .
H5B H 0.0344 0.9333 0.2107 0.057 Uiso 1 1 calc R . .
C6 C 0.4183(2) 0.92857(10) 0.18083(18) 0.0423(5) Uani 1 1 d . . .
O2 O 0.47523(16) 0.94750(8) 0.26278(14) 0.0525(4) Uani 1 1 d . . .
O3 O 0.47344(15) 0.92456(9) 0.08329(13) 0.0565(5) Uani 1 1 d . . .
C7 C 0.6124(2) 0.94066(14) 0.0826(2) 0.0602(7) Uani 1 1 d . . .
H7A H 0.6294 0.9777 0.1280 0.072 Uiso 1 1 calc R . .
H7B H 0.6349 0.9518 0.0101 0.072 Uiso 1 1 calc R . .
C8 C 0.6970(2) 0.88674(14) 0.1216(2) 0.0552(6) Uani 1 1 d . . .
H8 H 0.7875 0.8944 0.1282 0.066 Uiso 1 1 calc R . .
C9 C 0.6571(3) 0.82955(13) 0.1476(2) 0.0560(6) Uani 1 1 d . . .
H9 H 0.5672 0.8209 0.1397 0.067 Uiso 1 1 calc R . .
C10 C 0.7452(3) 0.77746(13) 0.1889(2) 0.0654(7) Uani 1 1 d . . .
H10A H 0.7479 0.7433 0.1364 0.079 Uiso 1 1 calc R . .
H10B H 0.8342 0.7937 0.2016 0.079 Uiso 1 1 calc R . .
O4 O 0.69481(18) 0.75299(8) 0.28921(15) 0.0647(5) Uani 1 1 d . . .
O5 O 0.7932(2) 0.83409(11) 0.37630(17) 0.0810(6) Uani 1 1 d . . .
C11 C 0.7212(2) 0.78889(13) 0.3758(2) 0.0549(6) Uani 1 1 d . . .
C12 C 0.6477(2) 0.76600(15) 0.4717(2) 0.0635(7) Uani 1 1 d . . .
H12A H 0.6731 0.7223 0.4888 0.076 Uiso 1 1 calc R . .
H12B H 0.6710 0.7925 0.5335 0.076 Uiso 1 1 calc R . .
N3 N 0.50624(18) 0.76906(10) 0.44863(15) 0.0522(5) Uani 1 1 d . . .
H3 H 0.4771 0.7728 0.3830 0.063 Uiso 1 1 calc R . .
C13 C 0.4189(2) 0.76618(10) 0.52759(17) 0.0433(5) Uani 1 1 d . . .
O6 O 0.45322(18) 0.75743(9) 0.62156(13) 0.0626(5) Uani 1 1 d . . .
C14 C 0.2730(2) 0.77187(10) 0.49158(17) 0.0391(5) Uani 1 1 d . . .
H14 H 0.2251 0.7728 0.5582 0.047 Uiso 1 1 calc R . .
C15 C 0.2222(2) 0.71151(11) 0.43140(19) 0.0470(5) Uani 1 1 d . . .
H15 H 0.2728 0.7060 0.3668 0.056 Uiso 1 1 calc R . .
C16 C 0.0771(3) 0.71648(13) 0.3982(2) 0.0656(7) Uani 1 1 d . . .
H16A H 0.0631 0.7530 0.3524 0.098 Uiso 1 1 calc R . .
H16B H 0.0263 0.7212 0.4610 0.098 Uiso 1 1 calc R . .
H16C H 0.0498 0.6784 0.3602 0.098 Uiso 1 1 calc R . .
C17 C 0.2446(3) 0.65304(13) 0.5037(3) 0.0785(9) Uani 1 1 d . . .
H17A H 0.3368 0.6497 0.5244 0.118 Uiso 1 1 calc R . .
H17B H 0.2168 0.6152 0.4654 0.118 Uiso 1 1 calc R . .
H17C H 0.1943 0.6576 0.5668 0.118 Uiso 1 1 calc R . .
C18 C 0.18274(18) 0.88410(10) 0.50569(16) 0.0373(5) Uani 1 1 d . . .
H18 H 0.1744 0.9229 0.4618 0.045 Uiso 1 1 calc R . .
C19 C 0.0437(2) 0.86760(13) 0.5411(2) 0.0562(6) Uani 1 1 d . . .
H19A H -0.0126 0.8586 0.4790 0.084 Uiso 1 1 calc R . .
H19B H 0.0087 0.9032 0.5795 0.084 Uiso 1 1 calc R . .
H19C H 0.0481 0.8307 0.5871 0.084 Uiso 1 1 calc R . .
C20 C 0.2809(2) 0.89912(9) 0.59805(16) 0.0357(5) Uani 1 1 d . . .
C21 C 0.4033(2) 0.92413(10) 0.57054(17) 0.0393(5) Uani 1 1 d . . .
H21 H 0.4209 0.9313 0.4989 0.047 Uiso 1 1 calc R . .
C22 C 0.4973(2) 0.93806(11) 0.65046(19) 0.0478(6) Uani 1 1 d . . .
C23 C 0.4707(3) 0.92803(13) 0.7578(2) 0.0573(7) Uani 1 1 d . . .
H23 H 0.5341 0.9380 0.8115 0.069 Uiso 1 1 calc R . .
C24 C 0.3517(3) 0.90366(14) 0.78433(19) 0.0602(7) Uani 1 1 d . . .
H24 H 0.3349 0.8965 0.8561 0.072 Uiso 1 1 calc R . .
C25 C 0.2554(2) 0.88939(12) 0.70558(18) 0.0486(6) Uani 1 1 d . . .
H25 H 0.1740 0.8734 0.7246 0.058 Uiso 1 1 calc R . .
O7 O 0.61967(17) 0.96259(10) 0.63152(17) 0.0734(6) Uani 1 1 d . . .
C26 C 0.6543(3) 0.96986(18) 0.5220(3) 0.0859(10) Uani 1 1 d . . .
H26A H 0.7418 0.9872 0.5197 0.129 Uiso 1 1 calc R . .
H26B H 0.5928 0.9983 0.4857 0.129 Uiso 1 1 calc R . .
H26C H 0.6515 0.9289 0.4871 0.129 Uiso 1 1 calc R . .
N4 N 0.75578(16) 0.64133(8) -0.15579(12) 0.0332(4) Uani 1 1 d . . .
C27 C 0.79215(18) 0.62622(10) -0.05292(15) 0.0334(4) Uani 1 1 d . . .
O8 O 0.85633(14) 0.66314(7) 0.00653(11) 0.0405(3) Uani 1 1 d . . .
C28 C 0.74899(19) 0.56214(10) -0.00567(16) 0.0369(5) Uani 1 1 d . . .
H28 H 0.7519 0.5280 -0.0593 0.044 Uiso 1 1 calc R . .
N5 N 0.83048(17) 0.54636(9) 0.08911(13) 0.0397(4) Uani 1 1 d . . .
C29 C 0.7739(2) 0.56737(12) 0.18948(17) 0.0472(6) Uani 1 1 d . . .
H29A H 0.8277 0.6005 0.2239 0.057 Uiso 1 1 calc R . .
H29B H 0.7662 0.5318 0.2389 0.057 Uiso 1 1 calc R . .
C30 C 0.6391(2) 0.59295(13) 0.15442(19) 0.0547(6) Uani 1 1 d . . .
H30A H 0.6396 0.6393 0.1532 0.066 Uiso 1 1 calc R . .
H30B H 0.5727 0.5786 0.2027 0.066 Uiso 1 1 calc R . .
C31 C 0.6115(2) 0.56616(12) 0.04183(17) 0.0472(5) Uani 1 1 d . . .
H31A H 0.5539 0.5944 -0.0005 0.057 Uiso 1 1 calc R . .
H31B H 0.5709 0.5242 0.0448 0.057 Uiso 1 1 calc R . .
C32 C 0.9542(2) 0.52499(11) 0.07796(18) 0.0454(5) Uani 1 1 d . . .
O9 O 1.00312(17) 0.51186(9) -0.00723(15) 0.0604(4) Uani 1 1 d . . .
O10 O 1.01642(16) 0.51938(9) 0.17634(13) 0.0604(5) Uani 1 1 d . . .
C33 C 1.1557(2) 0.50641(15) 0.1742(3) 0.0725(8) Uani 1 1 d . . .
H33A H 1.1710 0.4751 0.1187 0.087 Uiso 1 1 calc R . .
H33B H 1.1858 0.4882 0.2426 0.087 Uiso 1 1 calc R . .
C34 C 1.2332(3) 0.56462(14) 0.1534(2) 0.0666(8) Uani 1 1 d . . .
H34 H 1.3237 0.5591 0.1477 0.080 Uiso 1 1 calc R . .
C35 C 1.1890(3) 0.62294(13) 0.1421(2) 0.0599(7) Uani 1 1 d . . .
H35 H 1.0996 0.6299 0.1515 0.072 Uiso 1 1 calc R . .
C36 C 1.2711(3) 0.67885(14) 0.1154(2) 0.0718(8) Uani 1 1 d . . .
H36A H 1.2741 0.7088 0.1749 0.086 Uiso 1 1 calc R . .
H36B H 1.3607 0.6650 0.1034 0.086 Uiso 1 1 calc R . .
O11 O 1.21532(18) 0.71034(9) 0.01850(15) 0.0668(5) Uani 1 1 d . . .
C37 C 1.2394(2) 0.68327(14) -0.0751(2) 0.0571(7) Uani 1 1 d . . .
O12 O 1.3118(2) 0.63812(12) -0.08522(18) 0.0852(6) Uani 1 1 d . . .
C38 C 1.1624(2) 0.71460(15) -0.1657(2) 0.0676(8) Uani 1 1 d . . .
H38A H 1.1844 0.7597 -0.1685 0.081 Uiso 1 1 calc R . .
H38B H 1.1846 0.6952 -0.2333 0.081 Uiso 1 1 calc R . .
N6 N 1.02184(18) 0.70697(10) -0.14961(16) 0.0534(5) Uani 1 1 d . . .
H6 H 0.9959 0.6985 -0.0864 0.064 Uiso 1 1 calc R . .
C39 C 0.9323(2) 0.71287(10) -0.23110(18) 0.0450(5) Uani 1 1 d . . .
O13 O 0.96245(19) 0.72623(9) -0.32267(14) 0.0670(5) Uani 1 1 d . . .
C40 C 0.7865(2) 0.70507(10) -0.20221(16) 0.0399(5) Uani 1 1 d . . .
H40 H 0.7356 0.7070 -0.2709 0.048 Uiso 1 1 calc R . .
C41 C 0.7382(2) 0.76276(11) -0.13620(19) 0.0485(6) Uani 1 1 d . . .
H41 H 0.7898 0.7642 -0.0679 0.058 Uiso 1 1 calc R . .
C42 C 0.5924(2) 0.75694(13) -0.1121(2) 0.0605(7) Uani 1 1 d . . .
H42A H 0.5787 0.7185 -0.0719 0.091 Uiso 1 1 calc R . .
H42B H 0.5403 0.7554 -0.1783 0.091 Uiso 1 1 calc R . .
H42C H 0.5664 0.7933 -0.0708 0.091 Uiso 1 1 calc R . .
C43 C 0.7636(4) 0.82435(13) -0.1980(3) 0.0809(9) Uani 1 1 d . . .
H43A H 0.8558 0.8272 -0.2123 0.121 Uiso 1 1 calc R . .
H43B H 0.7386 0.8605 -0.1559 0.121 Uiso 1 1 calc R . .
H43C H 0.7124 0.8240 -0.2647 0.121 Uiso 1 1 calc R . .
C44 C 0.6860(2) 0.59582(10) -0.23113(15) 0.0353(5) Uani 1 1 d . . .
H44 H 0.6803 0.5552 -0.1924 0.042 Uiso 1 1 calc R . .
C45 C 0.5455(2) 0.61607(13) -0.25878(18) 0.0500(6) Uani 1 1 d . . .
H45A H 0.5000 0.6231 -0.1938 0.075 Uiso 1 1 calc R . .
H45B H 0.5013 0.5831 -0.3002 0.075 Uiso 1 1 calc R . .
H45C H 0.5458 0.6549 -0.2998 0.075 Uiso 1 1 calc R . .
C46 C 0.7701(2) 0.58284(9) -0.32744(16) 0.0359(5) Uani 1 1 d . . .
C47 C 0.7194(2) 0.58654(12) -0.43199(17) 0.0510(6) Uani 1 1 d . . .
H47 H 0.6325 0.5996 -0.4453 0.061 Uiso 1 1 calc R . .
C48 C 0.7964(3) 0.57103(15) -0.51699(19) 0.0670(8) Uani 1 1 d . . .
H48 H 0.7609 0.5744 -0.5869 0.080 Uiso 1 1 calc R . .
C49 C 0.9233(3) 0.55086(14) -0.5003(2) 0.0644(7) Uani 1 1 d . . .
H49 H 0.9738 0.5400 -0.5581 0.077 Uiso 1 1 calc R . .
C50 C 0.9768(2) 0.54673(11) -0.3960(2) 0.0513(6) Uani 1 1 d . . .
C51 C 0.9006(2) 0.56261(10) -0.31022(17) 0.0401(5) Uani 1 1 d . . .
H51 H 0.9368 0.5597 -0.2405 0.048 Uiso 1 1 calc R . .
O14 O 1.10394(18) 0.52477(9) -0.38655(18) 0.0727(5) Uani 1 1 d . . .
C52 C 1.1726(3) 0.53041(18) -0.2849(3) 0.0818(10) Uani 1 1 d . . .
H52A H 1.2603 0.5136 -0.2895 0.123 Uiso 1 1 calc R . .
H52B H 1.1264 0.5068 -0.2321 0.123 Uiso 1 1 calc R . .
H52C H 1.1774 0.5747 -0.2644 0.123 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'
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
C1 N1 C14 120.44(16) . . ?
C1 N1 C18 123.89(16) . . ?
C14 N1 C18 115.47(16) . . ?
O1 C1 N1 122.88(17) . . ?
O1 C1 C2 117.35(17) . . ?
N1 C1 C2 119.69(18) . . ?
N2 C2 C5 101.03(16) . . ?
N2 C2 C1 109.40(16) . . ?
C5 C2 C1 111.22(17) . . ?
C6 N2 C2 119.45(17) . . ?
C6 N2 C3 124.97(19) . . ?
C2 N2 C3 113.00(16) . . ?
N2 C3 C4 103.34(18) . . ?
C5 C4 C3 105.41(19) . . ?
C4 C5 C2 103.72(18) . . ?
O2 C6 N2 124.3(2) . . ?
O2 C6 O3 124.8(2) . . ?
N2 C6 O3 110.93(19) . . ?
C6 O3 C7 115.35(18) . . ?
O3 C7 C8 111.7(2) . . ?
C9 C8 C7 126.5(2) . . ?
C8 C9 C10 124.6(2) . . ?
O4 C10 C9 109.0(2) . . ?
C11 O4 C10 115.4(2) . . ?
O5 C11 O4 123.5(3) . . ?
O5 C11 C12 124.6(3) . . ?
O4 C11 C12 111.9(2) . . ?
N3 C12 C11 110.22(19) . . ?
C13 N3 C12 121.75(19) . . ?
O6 C13 N3 122.4(2) . . ?
O6 C13 C14 121.6(2) . . ?
N3 C13 C14 115.96(17) . . ?
N1 C14 C13 113.57(17) . . ?
N1 C14 C15 114.64(16) . . ?
C13 C14 C15 112.07(18) . . ?
C16 C15 C17 109.5(2) . . ?
C16 C15 C14 112.1(2) . . ?
C17 C15 C14 109.22(19) . . ?
N1 C18 C20 109.13(16) . . ?
N1 C18 C19 112.82(18) . . ?
C20 C18 C19 114.00(19) . . ?
C25 C20 C21 119.6(2) . . ?
C25 C20 C18 123.77(19) . . ?
C21 C20 C18 116.62(18) . . ?
C22 C21 C20 119.5(2) . . ?
O7 C22 C21 123.8(2) . . ?
O7 C22 C23 115.9(2) . . ?
C21 C22 C23 120.3(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 120.8(2) . . ?
C24 C25 C20 119.7(2) . . ?
C22 O7 C26 117.7(2) . . ?
C27 N4 C40 121.51(16) . . ?
C27 N4 C44 123.21(16) . . ?
C40 N4 C44 115.27(15) . . ?
O8 C27 N4 122.39(18) . . ?
O8 C27 C28 117.83(16) . . ?
N4 C27 C28 119.75(17) . . ?
N5 C28 C27 110.46(16) . . ?
N5 C28 C31 101.05(16) . . ?
C27 C28 C31 112.20(17) . . ?
C32 N5 C28 119.47(18) . . ?
C32 N5 C29 126.14(17) . . ?
C28 N5 C29 113.38(17) . . ?
N5 C29 C30 103.98(17) . . ?
C29 C30 C31 105.20(19) . . ?
C30 C31 C28 103.98(17) . . ?
O9 C32 N5 125.48(19) . . ?
O9 C32 O10 125.1(2) . . ?
N5 C32 O10 109.5(2) . . ?
C32 O10 C33 114.6(2) . . ?
O10 C33 C34 112.2(2) . . ?
C35 C34 C33 127.3(3) . . ?
C34 C35 C36 124.7(3) . . ?
O11 C36 C35 109.8(2) . . ?
C37 O11 C36 116.9(2) . . ?
O12 C37 O11 124.2(3) . . ?
O12 C37 C38 124.3(3) . . ?
O11 C37 C38 111.5(2) . . ?
N6 C38 C37 109.2(2) . . ?
C39 N6 C38 121.3(2) . . ?
O13 C39 N6 122.6(2) . . ?
O13 C39 C40 121.4(2) . . ?
N6 C39 C40 115.9(2) . . ?
N4 C40 C39 113.77(17) . . ?
N4 C40 C41 114.39(17) . . ?
C39 C40 C41 111.65(18) . . ?
C42 C41 C43 110.7(2) . . ?
C42 C41 C40 111.94(19) . . ?
C43 C41 C40 108.9(2) . . ?
N4 C44 C45 112.35(17) . . ?
N4 C44 C46 110.03(16) . . ?
C45 C44 C46 115.08(16) . . ?
C47 C46 C51 118.2(2) . . ?
C47 C46 C44 122.27(19) . . ?
C51 C46 C44 119.40(17) . . ?
C46 C47 C48 120.7(2) . . ?
C49 C48 C47 121.2(2) . . ?
C48 C49 C50 119.3(2) . . ?
O14 C50 C51 124.6(2) . . ?
O14 C50 C49 115.4(2) . . ?
C51 C50 C49 120.0(2) . . ?
C50 C51 C46 120.6(2) . . ?
C50 O14 C52 118.0(2) . . ?
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
O1 C1 1.241(2) . ?
N1 C1 1.356(3) . ?
N1 C14 1.491(3) . ?
N1 C18 1.497(3) . ?
C1 C2 1.540(3) . ?
C2 N2 1.465(3) . ?
C2 C5 1.531(3) . ?
N2 C6 1.346(3) . ?
N2 C3 1.466(3) . ?
C3 C4 1.523(3) . ?
C4 C5 1.515(4) . ?
C6 O2 1.217(3) . ?
C6 O3 1.363(3) . ?
O3 C7 1.447(3) . ?
C7 C8 1.485(4) . ?
C8 C9 1.307(4) . ?
C9 C10 1.485(4) . ?
C10 O4 1.463(3) . ?
O4 C11 1.331(3) . ?
O5 C11 1.193(3) . ?
C11 C12 1.513(4) . ?
C12 N3 1.451(3) . ?
N3 C13 1.354(3) . ?
C13 O6 1.220(2) . ?
C13 C14 1.530(3) . ?
C14 C15 1.544(3) . ?
C15 C16 1.513(4) . ?
C15 C17 1.530(3) . ?
C18 C20 1.520(3) . ?
C18 C19 1.534(3) . ?
C20 C25 1.391(3) . ?
C20 C21 1.402(3) . ?
C21 C22 1.378(3) . ?
C22 O7 1.372(3) . ?
C22 C23 1.392(4) . ?
C23 C24 1.363(4) . ?
C24 C25 1.385(4) . ?
O7 C26 1.432(4) . ?
N4 C27 1.355(2) . ?
N4 C40 1.491(3) . ?
N4 C44 1.492(3) . ?
C27 O8 1.235(2) . ?
C27 C28 1.535(3) . ?
C28 N5 1.449(2) . ?
C28 C31 1.539(3) . ?
N5 C32 1.344(3) . ?
N5 C29 1.466(3) . ?
C29 C30 1.513(3) . ?
C30 C31 1.525(3) . ?
C32 O9 1.222(3) . ?
C32 O10 1.358(3) . ?
O10 C33 1.438(3) . ?
C33 C34 1.477(4) . ?
C34 C35 1.304(4) . ?
C35 C36 1.481(4) . ?
C36 O11 1.466(3) . ?
O11 C37 1.328(3) . ?
C37 O12 1.205(3) . ?
C37 C38 1.495(4) . ?
C38 N6 1.456(3) . ?
N6 C39 1.337(3) . ?
C39 O13 1.226(3) . ?
C39 C40 1.544(3) . ?
C40 C41 1.551(3) . ?
C41 C42 1.525(4) . ?
C41 C43 1.528(4) . ?
C44 C45 1.511(3) . ?
C44 C46 1.526(3) . ?
C46 C47 1.381(3) . ?
C46 C51 1.396(3) . ?
C47 C48 1.382(4) . ?
C48 C49 1.360(4) . ?
C49 C50 1.388(4) . ?
C50 O14 1.368(3) . ?
C50 C51 1.386(3) . ?
O14 C52 1.423(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9447020
