#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:52:45 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059929.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_7059929
loop_
_publ_author_name
'Mir, Nisar A.'
'Ramaraju, Panduga'
'Vanaparthi, Satheeshvarma'
'Choudhary, Sachin'
'Singh, Rajnish P.'
'Sharma, Preetika'
'Kant, Rajni'
'Singh, Rajpal'
'Sankaranarayanan, Murugesan'
'Kumar, Indresh'
_publ_section_title
;
 Sequential multicomponent catalytic synthesis of
 pyrrole-3-carboxaldehydes: evaluation of antibacterial and antifungal
 activities along with docking studies
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16329
_journal_page_last               16339
_journal_paper_doi               10.1039/D0NJ03575K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 N2 O4'
_chemical_formula_sum            'C24 H18 N2 O4'
_chemical_formula_weight         398.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-13 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.063(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.3836(15)
_cell_length_b                   7.8481(5)
_cell_length_c                   24.1515(17)
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5010
_cell_measurement_theta_min      3.7990
_cell_volume                     4014.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'Omega Scan'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15763
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00136(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0551
_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)+(0.0133P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3359
_reflns_number_total             7851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj03575k2.cif
_cod_data_source_block           indresh-3-nitro
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059929.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 N 0.91544(10) 0.1511(3) 0.90292(9) 0.0460(6) Uani 1 1 d . . .
N3 N 1.06826(9) 0.1784(3) 0.58429(9) 0.0440(6) Uani 1 1 d . . .
C36 C 1.10932(11) 0.1477(3) 0.64762(11) 0.0401(6) Uani 1 1 d . . .
O5 O 1.22997(9) 0.0713(3) 0.82858(8) 0.0707(6) Uani 1 1 d . . .
O4 O 1.06977(9) 0.3662(3) 1.07839(9) 0.0710(6) Uani 1 1 d . . .
O8 O 0.90772(9) 0.3813(3) 0.41028(8) 0.0727(7) Uani 1 1 d . . .
C17 C 0.84673(12) 0.2313(4) 0.79819(12) 0.0501(7) Uani 1 1 d . . .
H17 H 0.8524 0.3451 0.8101 0.060 Uiso 1 1 calc R . .
C39 C 1.18857(12) 0.0880(4) 0.76851(12) 0.0489(7) Uani 1 1 d . . .
C2 C 0.97446(12) 0.2213(3) 0.92316(12) 0.0450(7) Uani 1 1 d . . .
C19 C 1.00704(12) 0.2430(4) 0.88330(11) 0.0454(7) Uani 1 1 d . . .
C44 C 0.98015(11) 0.2779(4) 0.60771(11) 0.0457(7) Uani 1 1 d . . .
C40 C 1.14556(12) -0.0347(3) 0.73578(11) 0.0485(7) Uani 1 1 d . . .
H40 H 1.1431 -0.1367 0.7543 0.058 Uiso 1 1 calc R . .
C3 C 0.99473(12) 0.2560(3) 0.98509(12) 0.0474(7) Uani 1 1 d . . .
C29 C 1.08447(12) 0.1681(3) 0.53467(11) 0.0451(7) Uani 1 1 d . . .
C5 C 0.89742(12) 0.1392(3) 0.95153(12) 0.0470(7) Uani 1 1 d . . .
C41 C 1.10598(12) -0.0046(3) 0.67495(11) 0.0492(7) Uani 1 1 d . . .
H41 H 1.0770 -0.0873 0.6523 0.059 Uiso 1 1 calc R . .
C12 C 0.87660(12) 0.1057(4) 0.83996(12) 0.0450(7) Uani 1 1 d . . .
C14 C 0.83136(13) -0.1067(4) 0.76290(13) 0.0614(8) Uani 1 1 d . . .
H14 H 0.8265 -0.2203 0.7509 0.074 Uiso 1 1 calc R . .
C46 C 0.95696(12) 0.4646(4) 0.67300(12) 0.0524(8) Uani 1 1 d . . .
C20 C 1.01747(12) 0.1051(4) 0.85221(11) 0.0552(8) Uani 1 1 d . . .
H20 H 1.0022 -0.0020 0.8556 0.066 Uiso 1 1 calc R . .
C27 C 0.98610(12) 0.2741(3) 0.50255(12) 0.0476(7) Uani 1 1 d . . .
C26 C 1.00864(12) 0.2438(3) 0.56449(12) 0.0470(7) Uani 1 1 d . . .
O1 O 0.76295(10) -0.0398(3) 0.66333(9) 0.0807(7) Uani 1 1 d . . .
C15 C 0.80034(13) 0.0200(4) 0.72090(13) 0.0531(8) Uani 1 1 d . . .
C23 C 1.06243(12) 0.4174(4) 0.84194(12) 0.0532(8) Uani 1 1 d . . .
C24 C 1.02932(11) 0.4021(4) 0.87751(11) 0.0506(7) Uani 1 1 d . . .
H24 H 1.0222 0.4966 0.8970 0.061 Uiso 1 1 calc R . .
C38 C 1.19149(13) 0.2411(4) 0.74128(12) 0.0543(8) Uani 1 1 d . . .
H38 H 1.2206 0.3237 0.7638 0.065 Uiso 1 1 calc R . .
C25 C 1.05462(13) 0.3299(3) 1.02453(13) 0.0566(8) Uani 1 1 d . . .
H25 H 1.0835 0.3515 1.0082 0.068 Uiso 1 1 calc R . .
C37 C 1.15138(12) 0.2717(4) 0.68086(12) 0.0497(7) Uani 1 1 d . . .
H37 H 1.1528 0.3753 0.6628 0.060 Uiso 1 1 calc R . .
C30 C 1.14607(12) 0.1107(3) 0.53930(11) 0.0448(7) Uani 1 1 d . . .
C49 C 0.94881(13) 0.1503(4) 0.62342(12) 0.0661(9) Uani 1 1 d . . .
H49 H 0.9447 0.0431 0.6057 0.079 Uiso 1 1 calc R . .
C45 C 0.98405(12) 0.4371(4) 0.63287(11) 0.0514(7) Uani 1 1 d . . .
H45 H 1.0047 0.5252 0.6230 0.062 Uiso 1 1 calc R . .
C16 C 0.80774(12) 0.1881(4) 0.73778(12) 0.0512(7) Uani 1 1 d . . .
H16 H 0.7870 0.2725 0.7093 0.061 Uiso 1 1 calc R . .
C50 C 0.92556(13) 0.3487(4) 0.46424(13) 0.0584(8) Uani 1 1 d . . .
H50 H 0.8983 0.3735 0.4822 0.070 Uiso 1 1 calc R . .
C28 C 1.03382(12) 0.2247(3) 0.48477(11) 0.0509(7) Uani 1 1 d . . .
H28 H 1.0311 0.2300 0.4452 0.061 Uiso 1 1 calc R . .
C22 C 1.07288(13) 0.2829(4) 0.81084(12) 0.0602(8) Uani 1 1 d . . .
H22 H 1.0947 0.2981 0.7867 0.072 Uiso 1 1 calc R . .
C21 C 1.05011(13) 0.1253(4) 0.81651(12) 0.0629(9) Uani 1 1 d . . .
H21 H 1.0567 0.0320 0.7962 0.075 Uiso 1 1 calc R . .
C35 C 1.16900(13) 0.1823(4) 0.49998(12) 0.0608(8) Uani 1 1 d . . .
H35 H 1.1455 0.2658 0.4724 0.073 Uiso 1 1 calc R . .
N2 N 1.08553(13) 0.5878(4) 0.83522(13) 0.0733(8) Uani 1 1 d . . .
C31 C 1.18279(13) -0.0147(4) 0.57900(12) 0.0564(8) Uani 1 1 d . . .
H31 H 1.1684 -0.0668 0.6053 0.068 Uiso 1 1 calc R . .
O3 O 1.08291(12) 0.7037(3) 0.86776(11) 0.0982(8) Uani 1 1 d . . .
C6 C 0.83769(13) 0.0694(3) 0.94698(12) 0.0472(7) Uani 1 1 d . . .
N4 N 0.96009(13) 0.6381(4) 0.69800(13) 0.0777(8) Uani 1 1 d . . .
C48 C 0.92356(14) 0.1797(4) 0.66491(14) 0.0735(10) Uani 1 1 d . . .
H48 H 0.9036 0.0917 0.6757 0.088 Uiso 1 1 calc R . .
C4 C 0.94605(13) 0.2036(3) 1.00129(12) 0.0526(7) Uani 1 1 d . . .
H4 H 0.9472 0.2120 1.0402 0.063 Uiso 1 1 calc R . .
O7 O 0.94344(12) 0.6562(3) 0.73931(10) 0.1101(9) Uani 1 1 d . . .
C10 C 0.72512(14) 0.0266(4) 0.89648(14) 0.0700(9) Uani 1 1 d . . .
H10 H 0.6871 0.0418 0.8623 0.084 Uiso 1 1 calc R . .
C7 C 0.83743(15) -0.0181(4) 0.99711(13) 0.0632(8) Uani 1 1 d . . .
H7 H 0.8752 -0.0346 1.0315 0.076 Uiso 1 1 calc R . .
C13 C 0.86929(13) -0.0636(4) 0.82245(13) 0.0572(8) Uani 1 1 d . . .
H13 H 0.8900 -0.1481 0.8509 0.069 Uiso 1 1 calc R . .
C33 C 1.26138(15) 0.0094(4) 0.54110(14) 0.0713(9) Uani 1 1 d . . .
H33 H 1.2998 -0.0239 0.5417 0.086 Uiso 1 1 calc R . .
O2 O 1.10604(12) 0.6052(3) 0.79686(11) 0.1133(10) Uani 1 1 d . . .
C11 C 0.78012(13) 0.0907(4) 0.89675(12) 0.0584(8) Uani 1 1 d . . .
H11 H 0.7786 0.1492 0.8627 0.070 Uiso 1 1 calc R . .
C32 C 1.23994(14) -0.0640(4) 0.58042(12) 0.0649(9) Uani 1 1 d . . .
H32 H 1.2640 -0.1469 0.6080 0.078 Uiso 1 1 calc R . .
C47 C 0.92775(13) 0.3378(4) 0.69018(13) 0.0633(9) Uani 1 1 d . . .
H47 H 0.9111 0.3586 0.7184 0.076 Uiso 1 1 calc R . .
C34 C 1.22567(15) 0.1321(4) 0.50104(14) 0.0724(10) Uani 1 1 d . . .
H34 H 1.2400 0.1818 0.4743 0.087 Uiso 1 1 calc R . .
C8 C 0.78236(18) -0.0800(4) 0.99655(15) 0.0775(10) Uani 1 1 d . . .
H8 H 0.7833 -0.1368 1.0307 0.093 Uiso 1 1 calc R . .
O6 O 0.97911(15) 0.7543(3) 0.67701(12) 0.1228(11) Uani 1 1 d . . .
C42 C 1.22662(14) -0.0799(4) 0.86011(12) 0.0807(11) Uani 1 1 d . . .
H42A H 1.1861 -0.0859 0.8613 0.121 Uiso 1 1 calc R . .
H42B H 1.2592 -0.0774 0.9011 0.121 Uiso 1 1 calc R . .
H42C H 1.2323 -0.1779 0.8392 0.121 Uiso 1 1 calc R . .
C9 C 0.72603(17) -0.0598(4) 0.94654(17) 0.0790(11) Uani 1 1 d . . .
H9 H 0.6890 -0.1036 0.9463 0.095 Uiso 1 1 calc R . .
C18 C 0.72571(15) 0.0763(4) 0.61829(12) 0.0895(11) Uani 1 1 d . . .
H18A H 0.6990 0.1377 0.6325 0.134 Uiso 1 1 calc R . .
H18B H 0.7001 0.0156 0.5816 0.134 Uiso 1 1 calc R . .
H18C H 0.7526 0.1549 0.6100 0.134 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
C2 N1 C5 110.0(2) . . ?
C2 N1 C12 124.3(2) . . ?
C5 N1 C12 125.7(2) . . ?
C26 N3 C29 109.1(2) . . ?
C26 N3 C36 123.8(2) . . ?
C29 N3 C36 126.7(2) . . ?
C37 C36 C41 120.3(2) . . ?
C37 C36 N3 119.4(2) . . ?
C41 C36 N3 120.3(2) . . ?
C39 O5 C42 118.1(2) . . ?
C12 C17 C16 119.9(3) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
O5 C39 C40 124.0(3) . . ?
O5 C39 C38 115.6(3) . . ?
C40 C39 C38 120.4(3) . . ?
N1 C2 C3 107.2(2) . . ?
N1 C2 C19 122.5(2) . . ?
C3 C2 C19 130.3(2) . . ?
C24 C19 C20 119.1(2) . . ?
C24 C19 C2 119.5(3) . . ?
C20 C19 C2 121.4(3) . . ?
C45 C44 C49 118.7(3) . . ?
C45 C44 C26 120.7(3) . . ?
C49 C44 C26 120.7(3) . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C2 C3 C4 107.1(2) . . ?
C2 C3 C25 125.6(3) . . ?
C4 C3 C25 127.3(3) . . ?
C28 C29 N3 106.8(2) . . ?
C28 C29 C30 128.8(2) . . ?
N3 C29 C30 124.3(2) . . ?
C4 C5 N1 106.2(2) . . ?
C4 C5 C6 128.6(2) . . ?
N1 C5 C6 125.2(2) . . ?
C36 C41 C40 120.4(2) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C17 C12 C13 120.5(3) . . ?
C17 C12 N1 119.6(3) . . ?
C13 C12 N1 119.9(3) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C47 C46 C45 122.4(3) . . ?
C47 C46 N4 119.4(3) . . ?
C45 C46 N4 118.2(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C26 C27 C28 107.1(2) . . ?
C26 C27 C50 125.7(3) . . ?
C28 C27 C50 127.1(2) . . ?
N3 C26 C27 108.0(2) . . ?
N3 C26 C44 121.2(2) . . ?
C27 C26 C44 130.8(2) . . ?
C15 O1 C18 118.9(3) . . ?
C16 C15 O1 125.2(3) . . ?
C16 C15 C14 120.8(3) . . ?
O1 C15 C14 114.0(3) . . ?
C22 C23 C24 123.2(3) . . ?
C22 C23 N2 118.5(3) . . ?
C24 C23 N2 118.2(3) . . ?
C19 C24 C23 118.3(3) . . ?
C19 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
O4 C25 C3 123.9(3) . . ?
O4 C25 H25 118.1 . . ?
C3 C25 H25 118.1 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C31 C30 C35 116.9(2) . . ?
C31 C30 C29 124.8(2) . . ?
C35 C30 C29 118.3(3) . . ?
C48 C49 C44 121.1(3) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
O8 C50 C27 124.7(3) . . ?
O8 C50 H50 117.6 . . ?
C27 C50 H50 117.6 . . ?
C29 C28 C27 109.0(2) . . ?
C29 C28 H28 125.5 . . ?
C27 C28 H28 125.5 . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C34 C35 C30 121.3(3) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
O2 N2 O3 123.3(3) . . ?
O2 N2 C23 117.7(3) . . ?
O3 N2 C23 118.9(3) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C11 C6 C7 117.3(3) . . ?
C11 C6 C5 124.3(2) . . ?
C7 C6 C5 118.4(3) . . ?
O6 N4 O7 123.5(3) . . ?
O6 N4 C46 119.0(3) . . ?
O7 N4 C46 117.6(3) . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C5 C4 C3 109.6(2) . . ?
C5 C4 H4 125.2 . . ?
C3 C4 H4 125.2 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C10 C11 C6 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C46 C47 C48 118.4(3) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
N1 C2 1.369(3) . ?
N1 C5 1.409(3) . ?
N1 C12 1.447(3) . ?
N3 C26 1.368(3) . ?
N3 C29 1.404(3) . ?
N3 C36 1.441(3) . ?
C36 C37 1.375(3) . ?
C36 C41 1.383(3) . ?
O5 C39 1.367(3) . ?
O5 C42 1.430(3) . ?
O4 C25 1.228(3) . ?
O8 C50 1.215(3) . ?
C17 C12 1.371(3) . ?
C17 C16 1.396(3) . ?
C17 H17 0.9300 . ?
C39 C40 1.375(3) . ?
C39 C38 1.386(3) . ?
C2 C3 1.391(3) . ?
C2 C19 1.469(3) . ?
C19 C24 1.383(3) . ?
C19 C20 1.396(3) . ?
C44 C45 1.375(3) . ?
C44 C49 1.385(3) . ?
C44 C26 1.482(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9300 . ?
C3 C4 1.413(3) . ?
C3 C25 1.441(3) . ?
C29 C28 1.358(3) . ?
C29 C30 1.468(3) . ?
C5 C4 1.354(3) . ?
C5 C6 1.460(3) . ?
C41 H41 0.9300 . ?
C12 C13 1.383(3) . ?
C14 C13 1.374(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C46 C47 1.367(4) . ?
C46 C45 1.381(3) . ?
C46 N4 1.478(4) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C27 C26 1.380(3) . ?
C27 C28 1.409(3) . ?
C27 C50 1.447(3) . ?
O1 C15 1.374(3) . ?
O1 C18 1.403(3) . ?
C15 C16 1.370(4) . ?
C23 C22 1.376(3) . ?
C23 C24 1.384(3) . ?
C23 N2 1.477(3) . ?
C24 H24 0.9300 . ?
C38 C37 1.381(3) . ?
C38 H38 0.9300 . ?
C25 H25 0.9300 . ?
C37 H37 0.9300 . ?
C30 C31 1.388(3) . ?
C30 C35 1.392(3) . ?
C49 C48 1.381(3) . ?
C49 H49 0.9300 . ?
C45 H45 0.9300 . ?
C16 H16 0.9300 . ?
C50 H50 0.9300 . ?
C28 H28 0.9300 . ?
C22 C21 1.376(4) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C35 C34 1.372(3) . ?
C35 H35 0.9300 . ?
N2 O2 1.218(3) . ?
N2 O3 1.221(3) . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C6 C11 1.389(3) . ?
C6 C7 1.394(3) . ?
N4 O6 1.216(3) . ?
N4 O7 1.223(3) . ?
C48 C47 1.368(4) . ?
C48 H48 0.9300 . ?
C4 H4 0.9300 . ?
C10 C11 1.378(3) . ?
C10 C9 1.379(4) . ?
C10 H10 0.9300 . ?
C7 C8 1.371(4) . ?
C7 H7 0.9300 . ?
C13 H13 0.9300 . ?
C33 C34 1.369(4) . ?
C33 C32 1.374(3) . ?
C33 H33 0.9300 . ?
C11 H11 0.9300 . ?
C32 H32 0.9300 . ?
C47 H47 0.9300 . ?
C34 H34 0.9300 . ?
C8 C9 1.368(4) . ?
C8 H8 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C9 H9 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
C26 N3 C36 C37 -92.9(3) . . . . ?
C29 N3 C36 C37 78.5(3) . . . . ?
C26 N3 C36 C41 86.4(3) . . . . ?
C29 N3 C36 C41 -102.2(3) . . . . ?
C42 O5 C39 C40 -2.7(4) . . . . ?
C42 O5 C39 C38 176.4(2) . . . . ?
C5 N1 C2 C3 -0.3(3) . . . . ?
C12 N1 C2 C3 176.5(2) . . . . ?
C5 N1 C2 C19 177.3(2) . . . . ?
C12 N1 C2 C19 -6.0(4) . . . . ?
N1 C2 C19 C24 125.7(3) . . . . ?
C3 C2 C19 C24 -57.3(4) . . . . ?
N1 C2 C19 C20 -55.9(4) . . . . ?
C3 C2 C19 C20 121.0(3) . . . . ?
O5 C39 C40 C41 -179.7(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C19 C2 C3 C4 -177.1(3) . . . . ?
N1 C2 C3 C25 179.7(2) . . . . ?
C19 C2 C3 C25 2.3(5) . . . . ?
C26 N3 C29 C28 -1.1(3) . . . . ?
C36 N3 C29 C28 -173.5(2) . . . . ?
C26 N3 C29 C30 177.3(2) . . . . ?
C36 N3 C29 C30 4.9(4) . . . . ?
C2 N1 C5 C4 0.2(3) . . . . ?
C12 N1 C5 C4 -176.5(2) . . . . ?
C2 N1 C5 C6 -179.5(2) . . . . ?
C12 N1 C5 C6 3.8(4) . . . . ?
C37 C36 C41 C40 -0.9(4) . . . . ?
N3 C36 C41 C40 179.8(2) . . . . ?
C39 C40 C41 C36 -0.6(4) . . . . ?
C16 C17 C12 C13 1.2(4) . . . . ?
C16 C17 C12 N1 -178.1(2) . . . . ?
C2 N1 C12 C17 -75.3(3) . . . . ?
C5 N1 C12 C17 100.9(3) . . . . ?
C2 N1 C12 C13 105.4(3) . . . . ?
C5 N1 C12 C13 -78.4(3) . . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C2 C19 C20 C21 -177.7(2) . . . . ?
C29 N3 C26 C27 0.6(3) . . . . ?
C36 N3 C26 C27 173.3(2) . . . . ?
C29 N3 C26 C44 -176.7(2) . . . . ?
C36 N3 C26 C44 -4.1(4) . . . . ?
C28 C27 C26 N3 0.1(3) . . . . ?
C50 C27 C26 N3 -177.8(2) . . . . ?
C28 C27 C26 C44 177.1(3) . . . . ?
C50 C27 C26 C44 -0.8(5) . . . . ?
C45 C44 C26 N3 94.3(3) . . . . ?
C49 C44 C26 N3 -85.9(3) . . . . ?
C45 C44 C26 C27 -82.3(4) . . . . ?
C49 C44 C26 C27 97.4(4) . . . . ?
C18 O1 C15 C16 -4.4(4) . . . . ?
C18 O1 C15 C14 175.3(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 O1 -178.7(2) . . . . ?
C20 C19 C24 C23 -1.4(4) . . . . ?
C2 C19 C24 C23 177.0(2) . . . . ?
C22 C23 C24 C19 1.7(4) . . . . ?
N2 C23 C24 C19 179.3(2) . . . . ?
O5 C39 C38 C37 -179.5(2) . . . . ?
C40 C39 C38 C37 -0.3(4) . . . . ?
C2 C3 C25 O4 176.4(3) . . . . ?
C4 C3 C25 O4 -4.3(5) . . . . ?
C41 C36 C37 C38 1.8(4) . . . . ?
N3 C36 C37 C38 -178.9(2) . . . . ?
C39 C38 C37 C36 -1.2(4) . . . . ?
C28 C29 C30 C31 -147.4(3) . . . . ?
N3 C29 C30 C31 34.6(4) . . . . ?
C28 C29 C30 C35 30.5(4) . . . . ?
N3 C29 C30 C35 -147.5(3) . . . . ?
C45 C44 C49 C48 -2.0(4) . . . . ?
C26 C44 C49 C48 178.3(3) . . . . ?
C49 C44 C45 C46 0.2(4) . . . . ?
C26 C44 C45 C46 180.0(2) . . . . ?
C47 C46 C45 C44 1.9(4) . . . . ?
N4 C46 C45 C44 -178.2(2) . . . . ?
O1 C15 C16 C17 179.2(2) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C12 C17 C16 C15 -0.6(4) . . . . ?
C26 C27 C50 O8 176.5(3) . . . . ?
C28 C27 C50 O8 -0.9(5) . . . . ?
N3 C29 C28 C27 1.2(3) . . . . ?
C30 C29 C28 C27 -177.1(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C50 C27 C28 C29 177.0(3) . . . . ?
C24 C23 C22 C21 -1.2(4) . . . . ?
N2 C23 C22 C21 -178.8(2) . . . . ?
C23 C22 C21 C20 0.4(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C31 C30 C35 C34 -0.7(4) . . . . ?
C29 C30 C35 C34 -178.7(3) . . . . ?
C22 C23 N2 O2 8.6(4) . . . . ?
C24 C23 N2 O2 -169.1(3) . . . . ?
C22 C23 N2 O3 -171.8(3) . . . . ?
C24 C23 N2 O3 10.5(4) . . . . ?
C35 C30 C31 C32 1.3(4) . . . . ?
C29 C30 C31 C32 179.2(3) . . . . ?
C4 C5 C6 C11 143.3(3) . . . . ?
N1 C5 C6 C11 -37.1(4) . . . . ?
C4 C5 C6 C7 -33.7(4) . . . . ?
N1 C5 C6 C7 145.9(3) . . . . ?
C47 C46 N4 O6 -171.1(3) . . . . ?
C45 C46 N4 O6 9.0(4) . . . . ?
C47 C46 N4 O7 9.2(4) . . . . ?
C45 C46 N4 O7 -170.7(3) . . . . ?
C44 C49 C48 C47 1.7(5) . . . . ?
N1 C5 C4 C3 -0.1(3) . . . . ?
C6 C5 C4 C3 179.6(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C25 C3 C4 C5 -179.5(3) . . . . ?
C11 C6 C7 C8 -0.1(4) . . . . ?
C5 C6 C7 C8 177.1(3) . . . . ?
C15 C14 C13 C12 -0.4(4) . . . . ?
C17 C12 C13 C14 -0.6(4) . . . . ?
N1 C12 C13 C14 178.7(2) . . . . ?
C9 C10 C11 C6 0.3(5) . . . . ?
C7 C6 C11 C10 -0.5(4) . . . . ?
C5 C6 C11 C10 -177.5(3) . . . . ?
C34 C33 C32 C31 0.4(5) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C45 C46 C47 C48 -2.2(4) . . . . ?
N4 C46 C47 C48 177.9(3) . . . . ?
C49 C48 C47 C46 0.4(5) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C30 C35 C34 C33 0.0(5) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
