#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/14/7201418.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_7201418
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Different solvates of two isomeric dicarboxylic acids with pyridine
 and quinoline
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2688
_journal_paper_doi               10.1039/b911084d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C55 H35 N5 O8'
_chemical_formula_weight         893.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.182(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.228(3)
_cell_length_b                   15.687(3)
_cell_length_c                   18.544(3)
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      2.28
_cell_volume                     4485.0(14)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28724
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.0911
_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)+(0.1927P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2657
_refine_ls_wR_factor_ref         0.3535
_reflns_number_gt                2714
_reflns_number_total             7096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911084d.txt
_cod_data_source_block           1
_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)/C
_cod_database_code               7201418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C51 C 0.1104(6) 0.8148(6) 0.2567(6) 0.218(7) Uani 1 1 d G . .
H51 H 0.1099 0.8739 0.2529 0.261 Uiso 1 1 calc R . .
C52 C 0.1659(4) 0.7751(9) 0.3205(5) 0.252(11) Uani 1 1 d G . .
H52 H 0.2024 0.8076 0.3593 0.303 Uiso 1 1 calc R . .
C53 C 0.1667(5) 0.6867(10) 0.3262(5) 0.254(10) Uani 1 1 d G . .
H53 H 0.2038 0.6601 0.3688 0.304 Uiso 1 1 calc R . .
C54 C 0.1121(6) 0.6381(6) 0.2681(7) 0.221(7) Uani 1 1 d G . .
H54 H 0.1126 0.5789 0.2719 0.265 Uiso 1 1 calc R . .
C55 C 0.0566(5) 0.6778(6) 0.2043(5) 0.118(3) Uani 1 1 d G . .
C50 C 0.0558(4) 0.7662(6) 0.1986(4) 0.127(3) Uani 1 1 d G . .
O1 O -0.1972(3) 0.5983(3) 0.4227(2) 0.1037(15) Uani 1 1 d . . .
O2 O -0.3337(3) 0.5559(3) 0.3737(3) 0.1143(17) Uani 1 1 d . . .
H2 H -0.3347 0.5673 0.4166 0.172 Uiso 1 1 d R . .
O3 O -0.1787(3) 0.7444(3) 0.2735(3) 0.1050(15) Uani 1 1 d . . .
O4 O -0.0388(3) 0.5027(3) 0.3760(2) 0.0965(14) Uani 1 1 d . . .
O5 O 0.1501(2) 0.9910(3) 0.5256(3) 0.1017(15) Uani 1 1 d . . .
O6 O 0.2842(2) 0.7484(3) 0.6367(2) 0.0937(14) Uani 1 1 d . . .
O7 O 0.3184(3) 0.8633(3) 0.4932(3) 0.1042(15) Uani 1 1 d . . .
O8 O 0.4567(3) 0.8899(3) 0.5479(3) 0.1307(19) Uani 1 1 d . . .
H8 H 0.4605 0.8685 0.5088 0.196 Uiso 1 1 d R . .
N1 N -0.1059(3) 0.6244(3) 0.3232(3) 0.0727(13) Uani 1 1 d . . .
N2 N 0.2148(2) 0.8697(3) 0.5841(2) 0.0670(12) Uani 1 1 d . . .
C1 C -0.2561(4) 0.5698(4) 0.3695(4) 0.0762(17) Uani 1 1 d . . .
C2 C -0.2464(4) 0.5493(4) 0.2940(3) 0.0737(16) Uani 1 1 d . . .
C3 C -0.3136(4) 0.5030(4) 0.2407(4) 0.092(2) Uani 1 1 d . . .
H3 H -0.3624 0.4856 0.2530 0.111 Uiso 1 1 calc R . .
C4 C -0.3057(5) 0.4841(5) 0.1704(4) 0.104(2) Uani 1 1 d . . .
H4 H -0.3498 0.4541 0.1354 0.125 Uiso 1 1 calc R . .
C5 C -0.2355(5) 0.5082(5) 0.1516(4) 0.107(2) Uani 1 1 d . . .
H5 H -0.2317 0.4945 0.1040 0.129 Uiso 1 1 calc R . .
C6 C -0.1689(4) 0.5532(5) 0.2023(4) 0.100(2) Uani 1 1 d . . .
H6 H -0.1202 0.5690 0.1892 0.120 Uiso 1 1 calc R . .
C7 C -0.1755(3) 0.5745(4) 0.2725(4) 0.0758(17) Uani 1 1 d . . .
C8 C -0.1159(4) 0.7116(5) 0.3189(4) 0.0808(18) Uani 1 1 d . . .
C9 C -0.0461(3) 0.7631(4) 0.3718(3) 0.0679(15) Uani 1 1 d . . .
C10 C -0.0489(3) 0.8505(4) 0.3684(4) 0.0860(19) Uani 1 1 d . . .
H10 H -0.0942 0.8771 0.3317 0.103 Uiso 1 1 calc R . .
C11 C 0.0155(3) 0.9007(4) 0.4192(4) 0.088(2) Uani 1 1 d . . .
H11 H 0.0129 0.9599 0.4159 0.106 Uiso 1 1 calc R . .
C12 C 0.0827(3) 0.8610(4) 0.4741(3) 0.0672(15) Uani 1 1 d . . .
C13 C 0.1498(3) 0.9141(4) 0.5284(3) 0.0716(16) Uani 1 1 d . . .
C22 C 0.2864(3) 0.9197(4) 0.6326(3) 0.0700(16) Uani 1 1 d . . .
C23 C 0.2750(4) 0.9571(5) 0.6948(4) 0.098(2) Uani 1 1 d . . .
H23 H 0.2223 0.9517 0.7044 0.117 Uiso 1 1 calc R . .
C24 C 0.3434(7) 1.0041(5) 0.7449(4) 0.121(3) Uani 1 1 d . . .
H24 H 0.3364 1.0296 0.7879 0.145 Uiso 1 1 calc R . .
C25 C 0.4194(6) 1.0115(5) 0.7291(5) 0.112(3) Uani 1 1 d . . .
H25 H 0.4647 1.0431 0.7610 0.135 Uiso 1 1 calc R . .
C26 C 0.4291(4) 0.9735(4) 0.6679(4) 0.091(2) Uani 1 1 d . . .
H26 H 0.4824 0.9774 0.6592 0.109 Uiso 1 1 calc R . .
C27 C 0.3632(3) 0.9285(4) 0.6171(3) 0.0672(15) Uani 1 1 d . . .
C28 C 0.3753(4) 0.8906(4) 0.5469(5) 0.084(2) Uani 1 1 d . . .
C14 C 0.2235(3) 0.7797(4) 0.5894(3) 0.0672(15) Uani 1 1 d . . .
C15 C 0.1537(3) 0.7305(4) 0.5355(3) 0.0589(14) Uani 1 1 d . . .
C16 C 0.1553(3) 0.6436(4) 0.5402(3) 0.0752(17) Uani 1 1 d . . .
H16 H 0.1993 0.6170 0.5781 0.090 Uiso 1 1 calc R . .
C17 C 0.0916(3) 0.5935(4) 0.4889(3) 0.0772(17) Uani 1 1 d . . .
H17 H 0.0935 0.5344 0.4931 0.093 Uiso 1 1 calc R . .
C18 C 0.0258(3) 0.6324(4) 0.4321(3) 0.0657(15) Uani 1 1 d . . .
C19 C -0.0397(3) 0.5802(5) 0.3766(3) 0.0748(16) Uani 1 1 d . . .
C20 C 0.0223(3) 0.7225(4) 0.4278(3) 0.0607(14) Uani 1 1 d . . .
C21 C 0.0870(3) 0.7712(4) 0.4794(3) 0.0591(14) Uani 1 1 d . . .
N4 N 0.5221(5) 0.3204(4) 0.0810(4) 0.122(2) Uani 1 1 d . . .
C38 C 0.5816(6) 0.2826(6) 0.1344(7) 0.124(3) Uani 1 1 d . . .
H38 H 0.6373 0.2836 0.1304 0.149 Uiso 1 1 calc R . .
C39 C 0.5718(7) 0.2412(6) 0.1962(6) 0.129(3) Uani 1 1 d . . .
H39 H 0.6194 0.2167 0.2319 0.155 Uiso 1 1 calc R . .
C40 C 0.4911(9) 0.2362(6) 0.2050(5) 0.138(3) Uani 1 1 d . . .
H40 H 0.4812 0.2083 0.2458 0.165 Uiso 1 1 calc R . .
C41 C 0.4200(6) 0.2791(5) 0.1439(5) 0.096(2) Uani 1 1 d . . .
C42 C 0.3406(9) 0.2804(6) 0.1503(6) 0.139(3) Uani 1 1 d . . .
H42 H 0.3270 0.2549 0.1905 0.167 Uiso 1 1 calc R . .
C43 C 0.2815(7) 0.3217(7) 0.0936(8) 0.150(4) Uani 1 1 d . . .
H43 H 0.2250 0.3229 0.0959 0.180 Uiso 1 1 calc R . .
C44 C 0.2952(5) 0.3614(6) 0.0343(6) 0.119(3) Uani 1 1 d . . .
H44 H 0.2490 0.3884 -0.0011 0.143 Uiso 1 1 calc R . .
C45 C 0.3746(5) 0.3634(5) 0.0244(5) 0.123(3) Uani 1 1 d . . .
H45 H 0.3853 0.3900 -0.0166 0.147 Uiso 1 1 calc R . .
C46 C 0.4452(5) 0.3173(4) 0.0876(5) 0.092(2) Uani 1 1 d . . .
N3 N 0.3612(4) 0.3848(4) 0.5034(3) 0.0990(17) Uani 1 1 d . . .
C29 C 0.2955(7) 0.3508(6) 0.4512(6) 0.142(3) Uani 1 1 d . . .
H29 H 0.2406 0.3528 0.4570 0.170 Uiso 1 1 calc R . .
C30 C 0.3060(10) 0.3114(7) 0.3870(6) 0.178(5) Uani 1 1 d . . .
H30 H 0.2589 0.2868 0.3507 0.214 Uiso 1 1 calc R . .
C31 C 0.3830(12) 0.3097(7) 0.3789(7) 0.172(5) Uani 1 1 d . . .
H31 H 0.3886 0.2870 0.3344 0.206 Uiso 1 1 calc R . .
C32 C 0.4588(9) 0.3407(5) 0.4347(5) 0.124(3) Uani 1 1 d . . .
C33 C 0.5422(12) 0.3387(9) 0.4296(10) 0.178(7) Uani 1 1 d . . .
H33 H 0.5525 0.3143 0.3876 0.214 Uiso 1 1 calc R . .
C34 C 0.6072(11) 0.3716(10) 0.4851(11) 0.186(7) Uani 1 1 d . . .
H34 H 0.6631 0.3702 0.4815 0.223 Uiso 1 1 calc R . .
C35 C 0.5929(6) 0.4081(6) 0.5482(7) 0.139(3) Uani 1 1 d . . .
H35 H 0.6395 0.4295 0.5872 0.166 Uiso 1 1 calc R . .
C36 C 0.5109(6) 0.4127(5) 0.5538(5) 0.102(2) Uani 1 1 d . . .
H36 H 0.5014 0.4383 0.5958 0.122 Uiso 1 1 calc R . .
C37 C 0.4421(6) 0.3789(4) 0.4961(5) 0.092(2) Uani 1 1 d . . .
N5 N 0.0046(5) 0.6292(5) 0.1465(5) 0.129(2) Uani 1 1 d . . .
C47 C -0.0475(6) 0.6691(9) 0.0872(6) 0.135(3) Uani 1 1 d . . .
H47 H -0.0812 0.6364 0.0470 0.162 Uiso 1 1 calc R . .
C48 C -0.0549(7) 0.7555(8) 0.0815(7) 0.149(4) Uani 1 1 d . . .
H48 H -0.0961 0.7801 0.0401 0.179 Uiso 1 1 calc R . .
C49 C -0.0053(9) 0.8027(7) 0.1331(8) 0.163(6) Uani 1 1 d . . .
H49 H -0.0091 0.8617 0.1279 0.196 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
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
N5 C55 C50 120.4(8) . . ?
N5 C55 C54 119.6(8) . . ?
C50 C55 C54 120.0 . . ?
C55 C50 C51 120.0 . . ?
C55 C50 C49 116.9(8) . . ?
C51 C50 C49 123.0(8) . . ?
C1 O2 H2 109.5 . . ?
C28 O8 H8 110.1 . . ?
C8 N1 C19 125.8(5) . . ?
C8 N1 C7 116.4(5) . . ?
C19 N1 C7 117.5(5) . . ?
C13 N2 C14 125.3(5) . . ?
C13 N2 C22 117.2(5) . . ?
C14 N2 C22 116.7(4) . . ?
O1 C1 O2 122.5(6) . . ?
O1 C1 C2 123.5(5) . . ?
O2 C1 C2 114.0(5) . . ?
C7 C2 C3 118.1(6) . . ?
C7 C2 C1 123.2(5) . . ?
C3 C2 C1 118.7(6) . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.2(6) . . ?
C6 C7 N1 117.9(5) . . ?
C2 C7 N1 121.0(6) . . ?
O3 C8 N1 121.2(6) . . ?
O3 C8 C9 122.0(6) . . ?
N1 C8 C9 116.8(5) . . ?
C10 C9 C20 119.4(5) . . ?
C10 C9 C8 120.4(5) . . ?
C20 C9 C8 120.2(6) . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C21 120.6(5) . . ?
C11 C12 C13 119.3(6) . . ?
C21 C12 C13 120.1(5) . . ?
O5 C13 N2 120.9(5) . . ?
O5 C13 C12 122.8(6) . . ?
N2 C13 C12 116.3(6) . . ?
C23 C22 C27 120.5(6) . . ?
C23 C22 N2 117.6(5) . . ?
C27 C22 N2 121.9(6) . . ?
C22 C23 C24 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 118.9(8) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 122.5(7) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 118.2(6) . . ?
C22 C27 C28 120.9(5) . . ?
C26 C27 C28 120.9(6) . . ?
O7 C28 O8 121.0(7) . . ?
O7 C28 C27 125.8(5) . . ?
O8 C28 C27 113.2(6) . . ?
O6 C14 N2 119.9(5) . . ?
O6 C14 C15 124.3(6) . . ?
N2 C14 C15 115.8(5) . . ?
C16 C15 C21 119.8(5) . . ?
C16 C15 C14 119.0(5) . . ?
C21 C15 C14 121.2(5) . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C20 119.4(5) . . ?
C17 C18 C19 120.1(6) . . ?
C20 C18 C19 120.5(5) . . ?
O4 C19 N1 119.9(6) . . ?
O4 C19 C18 123.6(6) . . ?
N1 C19 C18 116.4(6) . . ?
C21 C20 C9 120.3(5) . . ?
C21 C20 C18 119.7(5) . . ?
C9 C20 C18 120.0(5) . . ?
C15 C21 C20 119.9(5) . . ?
C15 C21 C12 121.1(5) . . ?
C20 C21 C12 119.0(5) . . ?
C38 N4 C46 115.0(8) . . ?
N4 C38 C39 127.2(9) . . ?
N4 C38 H38 116.4 . . ?
C39 C38 H38 116.4 . . ?
C38 C39 C40 119.4(9) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 115.0(9) . . ?
C39 C40 H40 122.5 . . ?
C41 C40 H40 122.5 . . ?
C42 C41 C46 126.0(10) . . ?
C42 C41 C40 118.5(11) . . ?
C46 C41 C40 115.4(8) . . ?
C41 C42 C43 114.3(10) . . ?
C41 C42 H42 122.8 . . ?
C43 C42 H42 122.8 . . ?
C44 C43 C42 127.0(11) . . ?
C44 C43 H43 116.5 . . ?
C42 C43 H43 116.5 . . ?
C43 C44 C45 121.9(9) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 113.5(8) . . ?
C44 C45 H45 123.2 . . ?
C46 C45 H45 123.2 . . ?
N4 C46 C41 127.9(8) . . ?
N4 C46 C45 114.9(9) . . ?
C41 C46 C45 117.2(7) . . ?
C29 N3 C37 119.1(8) . . ?
N3 C29 C30 121.4(10) . . ?
N3 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 118.9(12) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 123.5(12) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C37 120.7(12) . . ?
C33 C32 C31 125.8(12) . . ?
C37 C32 C31 113.4(11) . . ?
C34 C33 C32 119.8(16) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.8(17) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.6(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.3(9) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
N3 C37 C36 117.7(7) . . ?
N3 C37 C32 123.5(10) . . ?
C36 C37 C32 118.8(9) . . ?
C47 N5 C55 117.9(9) . . ?
N5 C47 C48 123.8(11) . . ?
N5 C47 H47 118.1 . . ?
C48 C47 H47 118.1 . . ?
C49 C48 C47 120.0(12) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.8(11) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
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
C51 C52 1.3900 . ?
C51 C50 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 N5 1.370(9) . ?
C55 C50 1.3900 . ?
C50 C49 1.427(14) . ?
O1 C1 1.223(6) . ?
O2 C1 1.305(6) . ?
O2 H2 0.8193 . ?
O3 C8 1.216(6) . ?
O4 C19 1.215(6) . ?
O5 C13 1.207(6) . ?
O6 C14 1.201(6) . ?
O7 C28 1.205(7) . ?
O8 C28 1.316(7) . ?
O8 H8 0.8181 . ?
N1 C8 1.376(7) . ?
N1 C19 1.398(7) . ?
N1 C7 1.453(7) . ?
N2 C13 1.409(7) . ?
N2 C14 1.419(7) . ?
N2 C22 1.455(6) . ?
C1 C2 1.492(8) . ?
C2 C7 1.387(7) . ?
C2 C3 1.422(8) . ?
C3 C4 1.381(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.484(8) . ?
C9 C10 1.374(8) . ?
C9 C20 1.413(7) . ?
C10 C11 1.409(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C12 C21 1.413(7) . ?
C12 C13 1.486(8) . ?
C22 C23 1.358(8) . ?
C22 C27 1.371(7) . ?
C23 C24 1.413(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.335(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.499(9) . ?
C14 C15 1.474(7) . ?
C15 C16 1.366(7) . ?
C15 C21 1.400(7) . ?
C16 C17 1.406(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 C20 1.416(7) . ?
C18 C19 1.475(8) . ?
C20 C21 1.404(7) . ?
N4 C38 1.291(10) . ?
N4 C46 1.293(8) . ?
C38 C39 1.369(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.500(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.330(11) . ?
C41 C46 1.372(10) . ?
C42 C43 1.348(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.343(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.540(10) . ?
C45 H45 0.9300 . ?
N3 C29 1.310(9) . ?
N3 C37 1.364(8) . ?
C29 C30 1.399(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.304(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.423(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(15) . ?
C32 C37 1.388(10) . ?
C33 C34 1.327(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(9) . ?
C36 H36 0.9300 . ?
N5 C47 1.317(10) . ?
C47 C48 1.361(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.277(14) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 N5 178.3(6) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
N5 C55 C50 C51 -178.3(6) . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
N5 C55 C50 C49 4.2(7) . . . . ?
C54 C55 C50 C49 -177.4(6) . . . . ?
C52 C51 C50 C55 0.0 . . . . ?
C52 C51 C50 C49 177.3(7) . . . . ?
O1 C1 C2 C7 -11.9(9) . . . . ?
O2 C1 C2 C7 167.0(5) . . . . ?
O1 C1 C2 C3 169.2(6) . . . . ?
O2 C1 C2 C3 -11.8(8) . . . . ?
C7 C2 C3 C4 0.7(9) . . . . ?
C1 C2 C3 C4 179.6(6) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
C4 C5 C6 C7 -0.9(11) . . . . ?
C5 C6 C7 C2 2.0(10) . . . . ?
C5 C6 C7 N1 -177.8(6) . . . . ?
C3 C2 C7 C6 -1.9(9) . . . . ?
C1 C2 C7 C6 179.3(6) . . . . ?
C3 C2 C7 N1 178.0(5) . . . . ?
C1 C2 C7 N1 -0.9(9) . . . . ?
C8 N1 C7 C6 91.5(7) . . . . ?
C19 N1 C7 C6 -94.7(7) . . . . ?
C8 N1 C7 C2 -88.4(7) . . . . ?
C19 N1 C7 C2 85.5(7) . . . . ?
C19 N1 C8 O3 -175.2(6) . . . . ?
C7 N1 C8 O3 -1.9(8) . . . . ?
C19 N1 C8 C9 5.3(8) . . . . ?
C7 N1 C8 C9 178.6(5) . . . . ?
O3 C8 C9 C10 -3.0(9) . . . . ?
N1 C8 C9 C10 176.5(5) . . . . ?
O3 C8 C9 C20 175.0(6) . . . . ?
N1 C8 C9 C20 -5.5(8) . . . . ?
C20 C9 C10 C11 0.5(9) . . . . ?
C8 C9 C10 C11 178.5(6) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C21 0.0(8) . . . . ?
C10 C11 C12 C13 -179.0(5) . . . . ?
C14 N2 C13 O5 -175.9(5) . . . . ?
C22 N2 C13 O5 -6.1(8) . . . . ?
C14 N2 C13 C12 3.6(7) . . . . ?
C22 N2 C13 C12 173.4(5) . . . . ?
C11 C12 C13 O5 -2.3(8) . . . . ?
C21 C12 C13 O5 178.7(5) . . . . ?
C11 C12 C13 N2 178.3(5) . . . . ?
C21 C12 C13 N2 -0.8(7) . . . . ?
C13 N2 C22 C23 84.7(7) . . . . ?
C14 N2 C22 C23 -104.6(6) . . . . ?
C13 N2 C22 C27 -95.9(6) . . . . ?
C14 N2 C22 C27 74.8(7) . . . . ?
C27 C22 C23 C24 -1.3(10) . . . . ?
N2 C22 C23 C24 178.1(6) . . . . ?
C22 C23 C24 C25 0.5(11) . . . . ?
C23 C24 C25 C26 -1.1(12) . . . . ?
C24 C25 C26 C27 2.5(12) . . . . ?
C23 C22 C27 C26 2.5(9) . . . . ?
N2 C22 C27 C26 -176.9(5) . . . . ?
C23 C22 C27 C28 -177.5(6) . . . . ?
N2 C22 C27 C28 3.2(8) . . . . ?
C25 C26 C27 C22 -3.1(10) . . . . ?
C25 C26 C27 C28 176.8(6) . . . . ?
C22 C27 C28 O7 13.4(9) . . . . ?
C26 C27 C28 O7 -166.5(6) . . . . ?
C22 C27 C28 O8 -167.2(5) . . . . ?
C26 C27 C28 O8 12.9(8) . . . . ?
C13 N2 C14 O6 175.9(5) . . . . ?
C22 N2 C14 O6 6.0(7) . . . . ?
C13 N2 C14 C15 -5.3(7) . . . . ?
C22 N2 C14 C15 -175.2(5) . . . . ?
O6 C14 C15 C16 2.4(8) . . . . ?
N2 C14 C15 C16 -176.3(5) . . . . ?
O6 C14 C15 C21 -176.9(5) . . . . ?
N2 C14 C15 C21 4.4(7) . . . . ?
C21 C15 C16 C17 1.0(8) . . . . ?
C14 C15 C16 C17 -178.3(5) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C20 -1.8(8) . . . . ?
C16 C17 C18 C19 178.1(5) . . . . ?
C8 N1 C19 O4 178.1(6) . . . . ?
C7 N1 C19 O4 4.9(8) . . . . ?
C8 N1 C19 C18 -1.2(8) . . . . ?
C7 N1 C19 C18 -174.5(5) . . . . ?
C17 C18 C19 O4 -2.0(9) . . . . ?
C20 C18 C19 O4 177.9(5) . . . . ?
C17 C18 C19 N1 177.3(5) . . . . ?
C20 C18 C19 N1 -2.7(7) . . . . ?
C10 C9 C20 C21 -0.1(8) . . . . ?
C8 C9 C20 C21 -178.1(5) . . . . ?
C10 C9 C20 C18 179.9(5) . . . . ?
C8 C9 C20 C18 1.9(8) . . . . ?
C17 C18 C20 C21 2.2(7) . . . . ?
C19 C18 C20 C21 -177.7(5) . . . . ?
C17 C18 C20 C9 -177.8(5) . . . . ?
C19 C18 C20 C9 2.3(8) . . . . ?
C16 C15 C21 C20 -0.6(8) . . . . ?
C14 C15 C21 C20 178.7(5) . . . . ?
C16 C15 C21 C12 178.7(5) . . . . ?
C14 C15 C21 C12 -2.0(8) . . . . ?
C9 C20 C21 C15 179.0(5) . . . . ?
C18 C20 C21 C15 -1.0(7) . . . . ?
C9 C20 C21 C12 -0.3(7) . . . . ?
C18 C20 C21 C12 179.7(5) . . . . ?
C11 C12 C21 C15 -178.9(5) . . . . ?
C13 C12 C21 C15 0.2(7) . . . . ?
C11 C12 C21 C20 0.4(7) . . . . ?
C13 C12 C21 C20 179.4(5) . . . . ?
C46 N4 C38 C39 -0.6(13) . . . . ?
N4 C38 C39 C40 1.0(15) . . . . ?
C38 C39 C40 C41 -0.6(12) . . . . ?
C39 C40 C41 C42 -176.9(8) . . . . ?
C39 C40 C41 C46 0.1(10) . . . . ?
C46 C41 C42 C43 2.0(12) . . . . ?
C40 C41 C42 C43 178.7(8) . . . . ?
C41 C42 C43 C44 -1.2(16) . . . . ?
C42 C43 C44 C45 0.7(17) . . . . ?
C43 C44 C45 C46 -0.7(12) . . . . ?
C38 N4 C46 C41 0.0(11) . . . . ?
C38 N4 C46 C45 179.3(6) . . . . ?
C42 C41 C46 N4 177.0(7) . . . . ?
C40 C41 C46 N4 0.2(10) . . . . ?
C42 C41 C46 C45 -2.2(11) . . . . ?
C40 C41 C46 C45 -179.0(6) . . . . ?
C44 C45 C46 N4 -177.9(7) . . . . ?
C44 C45 C46 C41 1.4(9) . . . . ?
C37 N3 C29 C30 -2.4(12) . . . . ?
N3 C29 C30 C31 -0.8(17) . . . . ?
C29 C30 C31 C32 5(2) . . . . ?
C30 C31 C32 C33 178.5(12) . . . . ?
C30 C31 C32 C37 -4.7(16) . . . . ?
C37 C32 C33 C34 2(2) . . . . ?
C31 C32 C33 C34 178.5(13) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C37 1.3(13) . . . . ?
C29 N3 C37 C36 -177.6(7) . . . . ?
C29 N3 C37 C32 2.0(10) . . . . ?
C35 C36 C37 N3 -179.9(6) . . . . ?
C35 C36 C37 C32 0.5(10) . . . . ?
C33 C32 C37 N3 178.3(9) . . . . ?
C31 C32 C37 N3 1.3(11) . . . . ?
C33 C32 C37 C36 -2.1(12) . . . . ?
C31 C32 C37 C36 -179.1(8) . . . . ?
C50 C55 N5 C47 -2.1(9) . . . . ?
C54 C55 N5 C47 179.5(6) . . . . ?
C55 N5 C47 C48 -2.5(12) . . . . ?
N5 C47 C48 C49 5.0(14) . . . . ?
C47 C48 C49 C50 -2.6(15) . . . . ?
C55 C50 C49 C48 -1.9(12) . . . . ?
C51 C50 C49 C48 -179.2(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653621
