#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052686.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_7052686
loop_
_publ_author_name
'Maiti, Barnali'
'Sun, Chung-Ming'
_publ_section_title
;
 Novel approach towards the synthesis of skeletally diverse
 benzimidazole-pyrrolo[1,2-a]quinoxaline by SNAr/Pictet--Spengler
 reaction under focused microwave irradiation
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1385
_journal_paper_doi               10.1039/c1nj20153k
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C30 H34 N4 O3'
_chemical_formula_weight         498.61
_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                105.903(2)
_cell_angle_beta                 108.938(2)
_cell_angle_gamma                93.046(2)
_cell_formula_units_Z            4
_cell_length_a                   12.3481(6)
_cell_length_b                   15.7551(8)
_cell_length_c                   16.7496(9)
_cell_measurement_reflns_used    7319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2927.8(3)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43472
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabullar
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11900
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0861
_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)+(0.1533P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2707
_reflns_number_gt                6134
_reflns_number_total             11900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20153k.txt
_cod_data_source_block           101119lts
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7052686
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
C1 C 0.0806(3) 0.3630(2) 0.1630(2) 0.0543(9) Uani 1 1 d . A .
C2 C 0.1736(3) 0.4440(2) 0.1144(2) 0.0574(10) Uani 1 1 d . . .
C3 C 0.2503(4) 0.4795(2) 0.0825(2) 0.0730(12) Uani 1 1 d . A .
H3 H 0.3131 0.4507 0.0739 0.088 Uiso 1 1 calc R . .
C4 C 0.2306(5) 0.5590(3) 0.0638(3) 0.0786(14) Uani 1 1 d . . .
C5 C 0.1365(5) 0.6018(3) 0.0752(3) 0.0958(19) Uani 1 1 d . A .
H5 H 0.1257 0.6560 0.0614 0.115 Uiso 1 1 calc R . .
C6 C 0.0602(4) 0.5658(3) 0.1063(3) 0.0873(16) Uani 1 1 d . . .
H6 H -0.0027 0.5945 0.1150 0.105 Uiso 1 1 calc R A .
C7 C 0.0791(4) 0.4862(2) 0.1244(2) 0.0685(12) Uani 1 1 d . A .
C10 C -0.0701(3) 0.4603(3) 0.1901(3) 0.0792(14) Uani 1 1 d . A .
H10A H -0.1132 0.4072 0.1932 0.095 Uiso 1 1 calc R . .
H10B H -0.1253 0.4863 0.1493 0.095 Uiso 1 1 calc R . .
C11 C -0.0202(4) 0.5285(3) 0.2818(3) 0.0867(15) Uani 1 1 d . . .
H11A H 0.0196 0.5827 0.2779 0.104 Uiso 1 1 calc R . .
H11B H -0.0842 0.5459 0.3031 0.104 Uiso 1 1 calc R . .
C12 C 0.0052(4) 0.4418(3) 0.3800(3) 0.0924(16) Uani 1 1 d . . .
H12A H -0.0465 0.4753 0.4057 0.139 Uiso 1 1 calc R . .
H12B H 0.0645 0.4258 0.4264 0.139 Uiso 1 1 calc R . .
H12C H -0.0399 0.3874 0.3331 0.139 Uiso 1 1 calc R . .
C13 C 0.0492(3) 0.2923(2) 0.1979(2) 0.0527(9) Uani 1 1 d . . .
C14 C -0.0623(3) 0.2436(3) 0.1642(2) 0.0591(10) Uani 1 1 d . . .
H14 H -0.1218 0.2558 0.1180 0.071 Uiso 1 1 calc R . .
C15 C -0.0851(3) 0.1775(2) 0.1990(2) 0.0572(9) Uani 1 1 d . . .
H15 H -0.1607 0.1439 0.1761 0.069 Uiso 1 1 calc R . .
C16 C 0.0005(3) 0.1598(2) 0.2665(2) 0.0533(9) Uani 1 1 d . . .
C17 C -0.1241(3) 0.0532(3) 0.3010(3) 0.0696(11) Uani 1 1 d . . .
H17 H -0.1989 0.0610 0.2669 0.084 Uiso 1 1 calc R . .
C18 C -0.1020(3) -0.0012(3) 0.3519(3) 0.0748(12) Uani 1 1 d . . .
H18 H -0.1581 -0.0390 0.3593 0.090 Uiso 1 1 calc R . .
C19 C 0.0211(3) 0.0080(3) 0.3930(3) 0.0672(10) Uani 1 1 d . . .
H19 H 0.0618 -0.0221 0.4327 0.081 Uiso 1 1 calc R . .
C20 C 0.0692(3) 0.0687(2) 0.3639(2) 0.0543(9) Uani 1 1 d . . .
C21 C 0.1925(3) 0.1011(2) 0.3781(2) 0.0482(8) Uani 1 1 d . . .
C22 C 0.1137(3) 0.2085(2) 0.3006(2) 0.0490(8) Uani 1 1 d . . .
C23 C 0.1361(3) 0.2736(2) 0.2646(2) 0.0471(8) Uani 1 1 d . . .
H23 H 0.2122 0.3061 0.2859 0.057 Uiso 1 1 calc R . .
C24 C 0.2719(3) 0.1033(2) 0.4704(2) 0.0520(8) Uani 1 1 d . . .
H24A H 0.2516 0.1477 0.5157 0.062 Uiso 1 1 calc R . .
H24B H 0.2591 0.0440 0.4783 0.062 Uiso 1 1 calc R . .
C25 C 0.3997(3) 0.1273(2) 0.4848(2) 0.0479(8) Uani 1 1 d . . .
H25A H 0.4146 0.1899 0.4854 0.058 Uiso 1 1 calc R . .
H25B H 0.4475 0.1233 0.5435 0.058 Uiso 1 1 calc R . .
C26 C 0.4364(3) 0.0665(2) 0.4135(2) 0.0457(7) Uani 1 1 d . . .
H26 H 0.4278 0.0046 0.4179 0.055 Uiso 1 1 calc R . .
C27 C 0.3573(3) 0.0639(2) 0.3215(2) 0.0468(8) Uani 1 1 d . . .
H27A H 0.3785 0.0201 0.2763 0.056 Uiso 1 1 calc R . .
H27B H 0.3689 0.1233 0.3137 0.056 Uiso 1 1 calc R . .
C28 C 0.2299(3) 0.0382(2) 0.3069(2) 0.0487(8) Uani 1 1 d . . .
H28A H 0.2167 -0.0238 0.3082 0.058 Uiso 1 1 calc R . .
H28B H 0.1815 0.0403 0.2476 0.058 Uiso 1 1 calc R . .
C29 C 0.5639(3) 0.0953(2) 0.4314(2) 0.0524(8) Uani 1 1 d . . .
H29A H 0.5739 0.1566 0.4274 0.063 Uiso 1 1 calc R . .
H29B H 0.6094 0.0976 0.4928 0.063 Uiso 1 1 calc R . .
C30 C 0.6133(3) 0.0358(3) 0.3692(3) 0.0664(10) Uani 1 1 d . . .
H30A H 0.6008 -0.0258 0.3704 0.100 Uiso 1 1 calc R . .
H30B H 0.6966 0.0564 0.3881 0.100 Uiso 1 1 calc R . .
H30C H 0.5745 0.0379 0.3088 0.100 Uiso 1 1 calc R . .
C31 C 0.4777(3) 0.6894(2) 0.6276(2) 0.0424(7) Uani 1 1 d . B .
C32 C 0.5351(3) 0.6314(2) 0.5201(2) 0.0443(7) Uani 1 1 d . . .
C33 C 0.6002(3) 0.6022(2) 0.4663(2) 0.0506(8) Uani 1 1 d . B .
H33 H 0.6818 0.6196 0.4879 0.061 Uiso 1 1 calc R . .
C34 C 0.5418(3) 0.5473(2) 0.3807(2) 0.0573(9) Uani 1 1 d . . .
C35 C 0.4213(3) 0.5209(2) 0.3486(2) 0.0577(9) Uani 1 1 d . B .
H35 H 0.3837 0.4831 0.2894 0.069 Uiso 1 1 calc R . .
C36 C 0.3563(3) 0.5488(2) 0.4012(2) 0.0532(8) Uani 1 1 d . . .
H36 H 0.2748 0.5308 0.3798 0.064 Uiso 1 1 calc R B .
C37 C 0.4157(3) 0.60462(19) 0.4872(2) 0.0441(7) Uani 1 1 d . B .
C40 C 0.2598(3) 0.6279(2) 0.5548(2) 0.0548(9) Uani 1 1 d . B .
H40A H 0.2612 0.6406 0.6164 0.066 Uiso 1 1 calc R . .
H40B H 0.2265 0.5643 0.5229 0.066 Uiso 1 1 calc R . .
C41 C 0.1829(3) 0.6853(3) 0.5106(3) 0.0676(11) Uani 1 1 d . . .
H41A H 0.2214 0.7483 0.5345 0.081 Uiso 1 1 calc R . .
H41B H 0.1664 0.6646 0.4458 0.081 Uiso 1 1 calc R . .
C42 C 0.0004(4) 0.7333(4) 0.4919(4) 0.127(2) Uani 1 1 d . . .
H42A H 0.0364 0.7962 0.5185 0.190 Uiso 1 1 calc R . .
H42B H -0.0702 0.7249 0.5054 0.190 Uiso 1 1 calc R . .
H42C H -0.0193 0.7162 0.4274 0.190 Uiso 1 1 calc R . .
C43 C 0.4796(2) 0.7357(2) 0.7166(2) 0.0445(7) Uani 1 1 d . B .
C44 C 0.5732(3) 0.7292(2) 0.7891(2) 0.0451(8) Uani 1 1 d . . .
H44 H 0.6302 0.6941 0.7784 0.054 Uiso 1 1 calc R . .
C45 C 0.5833(3) 0.7734(2) 0.8757(2) 0.0508(9) Uani 1 1 d . C .
C46 C 0.7149(3) 0.8379(2) 1.0305(2) 0.0512(8) Uani 1 1 d . . .
C51 C 0.5005(3) 0.8266(3) 0.8898(2) 0.0725(13) Uani 1 1 d . . .
C52 C 0.4106(3) 0.8345(3) 0.8201(3) 0.0807(14) Uani 1 1 d . C .
H52 H 0.3557 0.8717 0.8314 0.097 Uiso 1 1 calc R . .
C53 C 0.3977(3) 0.7894(2) 0.7332(2) 0.0596(10) Uani 1 1 d . . .
H53 H 0.3341 0.7949 0.6854 0.072 Uiso 1 1 calc R C .
C54 C 0.7877(2) 0.9123(2) 1.0192(2) 0.0451(8) Uani 1 1 d . C .
H54A H 0.7411 0.9289 0.9669 0.054 Uiso 1 1 calc R . .
H54B H 0.8071 0.9656 1.0720 0.054 Uiso 1 1 calc R . .
C55 C 0.8994(2) 0.8855(2) 1.0071(2) 0.0464(8) Uani 1 1 d . . .
H55A H 0.8804 0.8349 0.9519 0.056 Uiso 1 1 calc R C .
H55B H 0.9435 0.9363 1.0012 0.056 Uiso 1 1 calc R . .
C56 C 0.9736(3) 0.8583(2) 1.0852(2) 0.0499(8) Uani 1 1 d . C .
H56 H 0.9933 0.9109 1.1397 0.060 Uiso 1 1 calc R . .
C57 C 0.9047(3) 0.7829(2) 1.0973(2) 0.0626(10) Uani 1 1 d . . .
H57A H 0.9516 0.7692 1.1513 0.075 Uiso 1 1 calc R C .
H57B H 0.8894 0.7287 1.0460 0.075 Uiso 1 1 calc R . .
C58 C 0.7896(3) 0.8062(2) 1.1057(2) 0.0632(10) Uani 1 1 d . C .
H58A H 0.7453 0.7528 1.1073 0.076 Uiso 1 1 calc R . .
H58B H 0.8055 0.8536 1.1627 0.076 Uiso 1 1 calc R . .
C59 C 1.0875(3) 0.8315(3) 1.0761(2) 0.0664(11) Uani 1 1 d . . .
H59A H 1.1317 0.8160 1.1297 0.080 Uiso 1 1 calc R C .
H59B H 1.0689 0.7770 1.0246 0.080 Uiso 1 1 calc R . .
C60 C 1.1644(3) 0.9011(3) 1.0644(3) 0.0801(14) Uani 1 1 d . C .
H60A H 1.1257 0.9117 1.0077 0.120 Uiso 1 1 calc R . .
H60B H 1.2378 0.8799 1.0649 0.120 Uiso 1 1 calc R . .
H60C H 1.1798 0.9568 1.1130 0.120 Uiso 1 1 calc R . .
N1 N 0.1722(3) 0.36608(18) 0.13774(17) 0.0559(8) Uani 1 1 d . . .
N2 N 0.0207(3) 0.43324(19) 0.1557(2) 0.0637(9) Uani 1 1 d . . .
N3 N 0.1975(2) 0.19273(18) 0.37129(16) 0.0486(7) Uani 1 1 d . . .
H3A H 0.2520 0.2361 0.4110 0.058 Uiso 1 1 calc R . .
N4 N -0.0197(2) 0.0960(2) 0.30677(18) 0.0543(7) Uani 1 1 d . . .
N5 N 0.5720(2) 0.68416(16) 0.60743(16) 0.0432(6) Uani 1 1 d . . .
N6 N 0.3791(2) 0.64284(16) 0.55680(17) 0.0453(6) Uani 1 1 d . . .
N7 N 0.6702(2) 0.76129(18) 0.94778(17) 0.0537(7) Uani 1 1 d . C .
H7 H 0.6973 0.7104 0.9442 0.064 Uiso 1 1 calc R . .
O3 O 0.0593(2) 0.49539(19) 0.34384(18) 0.0765(9) Uani 1 1 d . . .
O6 O 0.0810(3) 0.6777(2) 0.5280(3) 0.1061(12) Uani 1 1 d . . .
C8 C 0.2901(15) 0.5999(11) 0.0334(12) 0.064(3) Uani 0.491(3) 1 d PD A 1
C9 C 0.3645(8) 0.7225(6) 0.0024(6) 0.0743(16) Uani 0.491(3) 1 d PD A 1
H9A H 0.4420 0.7097 0.0308 0.111 Uiso 0.491(3) 1 calc PR A 1
H9B H 0.3653 0.7872 0.0192 0.111 Uiso 0.491(3) 1 calc PR A 1
H9C H 0.3419 0.6983 -0.0622 0.111 Uiso 0.491(3) 1 calc PR A 1
O1 O 0.2800(5) 0.6803(3) 0.0317(4) 0.0582(9) Uani 0.491(3) 1 d PD A 1
O2 O 0.3529(6) 0.5546(5) -0.0034(5) 0.0827(12) Uani 0.491(3) 1 d PD A 1
C8' C 0.3339(12) 0.6008(11) 0.0293(11) 0.064(3) Uani 0.509(3) 1 d PD A 2
C9' C 0.5257(7) 0.6218(6) 0.0307(6) 0.0743(16) Uani 0.509(3) 1 d PD A 2
H9'1 H 0.5215 0.5899 -0.0296 0.111 Uiso 0.509(3) 1 calc PR A 2
H9'2 H 0.6016 0.6208 0.0732 0.111 Uiso 0.509(3) 1 calc PR A 2
H9'3 H 0.5147 0.6838 0.0349 0.111 Uiso 0.509(3) 1 calc PR A 2
O1' O 0.4347(5) 0.5783(3) 0.0509(3) 0.0582(9) Uani 0.509(3) 1 d PD A 2
O2' O 0.3102(6) 0.6593(5) -0.0103(5) 0.0827(12) Uani 0.509(3) 1 d PD A 2
C38 C 0.6004(9) 0.5085(7) 0.3212(7) 0.050(2) Uani 0.578(6) 1 d PD B 1
C39 C 0.5891(8) 0.4333(7) 0.1735(5) 0.072(2) Uani 0.578(6) 1 d PD B 1
H39A H 0.6247 0.4821 0.1600 0.108 Uiso 0.578(6) 1 calc PR B 1
H39B H 0.5334 0.3918 0.1185 0.108 Uiso 0.578(6) 1 calc PR B 1
H39C H 0.6494 0.4015 0.2010 0.108 Uiso 0.578(6) 1 calc PR B 1
O4 O 0.5289(6) 0.4698(5) 0.2348(4) 0.0593(16) Uani 0.578(6) 1 d PD B 1
O5 O 0.7037(6) 0.5167(5) 0.3450(5) 0.0632(15) Uani 0.578(6) 1 d PD B 1
C38' C 0.6321(12) 0.5318(12) 0.3307(11) 0.050(2) Uani 0.422(6) 1 d PD B 2
C39' C 0.6525(11) 0.4285(10) 0.2043(8) 0.072(2) Uani 0.422(6) 1 d PD B 2
H39D H 0.6711 0.4733 0.1781 0.108 Uiso 0.422(6) 1 calc PR B 2
H39E H 0.6110 0.3732 0.1569 0.108 Uiso 0.422(6) 1 calc PR B 2
H39F H 0.7243 0.4165 0.2434 0.108 Uiso 0.422(6) 1 calc PR B 2
O4' O 0.5793(8) 0.4622(8) 0.2556(7) 0.0593(16) Uani 0.422(6) 1 d PD B 2
O5' O 0.7346(9) 0.5554(6) 0.3561(8) 0.0632(15) Uani 0.422(6) 1 d PD B 2
N8 N 0.5105(5) 0.8873(4) 0.9724(4) 0.0361(11) Uani 0.506(3) 1 d PD C 1
C47 C 0.6060(8) 0.8858(5) 1.0435(6) 0.0363(18) Uani 0.506(3) 1 d PD C 1
C48 C 0.5883(7) 0.9297(5) 1.1198(6) 0.0441(18) Uani 0.506(3) 1 d PD C 1
H48 H 0.6383 0.9374 1.1788 0.053 Uiso 0.506(3) 1 calc PR C 1
C49 C 0.4791(5) 0.9622(5) 1.0936(4) 0.0442(12) Uani 0.506(3) 1 d PD C 1
H49 H 0.4453 0.9968 1.1325 0.053 Uiso 0.506(3) 1 calc PR C 1
C50 C 0.4338(5) 0.9349(4) 1.0046(4) 0.0441(12) Uani 0.506(3) 1 d PD C 1
H50 H 0.3617 0.9463 0.9696 0.053 Uiso 0.506(3) 1 calc PR C 1
N8' N 0.5161(5) 0.8500(4) 0.9863(4) 0.0361(11) Uani 0.494(3) 1 d PD C 2
C47' C 0.6186(9) 0.8570(6) 1.0548(6) 0.0363(18) Uani 0.494(3) 1 d PD C 2
C48' C 0.6017(8) 0.8958(5) 1.1329(6) 0.0441(18) Uani 0.494(3) 1 d PD C 2
H48' H 0.6572 0.9091 1.1910 0.053 Uiso 0.494(3) 1 calc PR C 2
C49' C 0.4842(5) 0.9124(5) 1.1100(4) 0.0442(12) Uani 0.494(3) 1 d PD C 2
H49' H 0.4483 0.9399 1.1507 0.053 Uiso 0.494(3) 1 calc PR C 2
C50' C 0.4337(5) 0.8826(5) 1.0216(4) 0.0441(12) Uani 0.494(3) 1 d PD C 2
H50' H 0.3552 0.8835 0.9888 0.053 Uiso 0.494(3) 1 calc PR C 2
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 C1 N2 113.2(4) . . ?
N1 C1 C13 123.1(3) . . ?
N2 C1 C13 123.7(3) . . ?
N1 C2 C3 128.9(3) . . ?
N1 C2 C7 110.1(4) . . ?
C3 C2 C7 120.9(4) . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C8 C4 C3 125.4(8) . . ?
C8 C4 C5 112.5(8) . . ?
C3 C4 C5 122.1(5) . . ?
C8 C4 C8' 12.3(12) . . ?
C3 C4 C8' 113.5(7) . . ?
C5 C4 C8' 124.3(6) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 117.2(5) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C6 C7 N2 132.0(4) . . ?
C6 C7 C2 122.2(5) . . ?
N2 C7 C2 105.8(3) . . ?
N2 C10 C11 111.2(3) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O3 C11 C10 112.4(3) . . ?
O3 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
O3 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C13 C14 120.2(4) . . ?
C23 C13 C1 117.5(3) . . ?
C14 C13 C1 122.2(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 N4 123.0(3) . . ?
C15 C16 C22 120.3(4) . . ?
N4 C16 C22 116.7(3) . . ?
C18 C17 N4 108.6(3) . . ?
C18 C17 H17 125.7 . . ?
N4 C17 H17 125.7 . . ?
C17 C18 C19 107.9(4) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
C20 C19 C18 106.9(4) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
C19 C20 N4 108.1(3) . . ?
C19 C20 C21 132.2(3) . . ?
N4 C20 C21 119.6(3) . . ?
N3 C21 C20 107.3(3) . . ?
N3 C21 C24 109.3(3) . . ?
C20 C21 C24 110.2(3) . . ?
N3 C21 C28 111.0(3) . . ?
C20 C21 C28 109.4(3) . . ?
C24 C21 C28 109.7(3) . . ?
C23 C22 N3 121.8(3) . . ?
C23 C22 C16 118.5(3) . . ?
N3 C22 C16 119.6(3) . . ?
C22 C23 C13 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C13 C23 H23 119.5 . . ?
C25 C24 C21 112.2(3) . . ?
C25 C24 H24A 109.2 . . ?
C21 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C21 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 112.8(3) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C29 113.2(3) . . ?
C27 C26 C25 110.7(3) . . ?
C29 C26 C25 109.8(3) . . ?
C27 C26 H26 107.7 . . ?
C29 C26 H26 107.7 . . ?
C25 C26 H26 107.7 . . ?
C26 C27 C28 112.0(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C21 112.0(2) . . ?
C27 C28 H28A 109.2 . . ?
C21 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C21 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C26 114.8(3) . . ?
C30 C29 H29A 108.6 . . ?
C26 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C26 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 N6 112.5(3) . . ?
N5 C31 C43 122.9(3) . . ?
N6 C31 C43 124.6(3) . . ?
N5 C32 C37 110.7(3) . . ?
N5 C32 C33 129.2(3) . . ?
C37 C32 C33 120.0(3) . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 C38 122.7(5) . . ?
C35 C34 C38 115.8(4) . . ?
C33 C34 C38' 108.0(5) . . ?
C35 C34 C38' 130.4(6) . . ?
C38 C34 C38' 17.1(6) . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 116.9(3) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
N6 C37 C32 105.3(3) . . ?
N6 C37 C36 132.1(3) . . ?
C32 C37 C36 122.6(3) . . ?
N6 C40 C41 113.0(3) . . ?
N6 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N6 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
O6 C41 C40 107.2(3) . . ?
O6 C41 H41A 110.3 . . ?
C40 C41 H41A 110.3 . . ?
O6 C41 H41B 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C43 C44 118.9(3) . . ?
C53 C43 C31 123.6(3) . . ?
C44 C43 C31 117.4(3) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C51 118.6(3) . . ?
C44 C45 N7 121.3(3) . . ?
C51 C45 N7 120.0(3) . . ?
C47' C46 N7 105.5(4) . . ?
C47' C46 C58 102.5(4) . . ?
N7 C46 C58 109.1(3) . . ?
C47' C46 C54 119.1(4) . . ?
N7 C46 C54 110.8(3) . . ?
C58 C46 C54 109.3(3) . . ?
C47' C46 C47 19.2(5) . . ?
N7 C46 C47 108.0(4) . . ?
C58 C46 C47 118.0(4) . . ?
C54 C46 C47 101.5(4) . . ?
C52 C51 C45 120.9(3) . . ?
C52 C51 N8 113.7(4) . . ?
C45 C51 N8 124.6(4) . . ?
C52 C51 N8' 130.0(4) . . ?
C45 C51 N8' 107.6(4) . . ?
N8 C51 N8' 27.1(2) . . ?
C51 C52 C53 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C43 119.2(3) . . ?
C52 C53 H53 120.4 . . ?
C43 C53 H53 120.4 . . ?
C55 C54 C46 112.8(3) . . ?
C55 C54 H54A 109.0 . . ?
C46 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C46 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 111.2(3) . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C57 109.8(3) . . ?
C55 C56 C59 112.9(3) . . ?
C57 C56 C59 110.5(3) . . ?
C55 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C59 C56 H56 107.8 . . ?
C56 C57 C58 112.5(3) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C46 C58 C57 113.8(3) . . ?
C46 C58 H58A 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C46 C58 H58B 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C56 115.7(3) . . ?
C60 C59 H59A 108.3 . . ?
C56 C59 H59A 108.3 . . ?
C60 C59 H59B 108.3 . . ?
C56 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1 N1 C2 104.6(3) . . ?
C1 N2 C7 106.3(3) . . ?
C1 N2 C10 128.6(4) . . ?
C7 N2 C10 123.9(3) . . ?
C22 N3 C21 118.2(2) . . ?
C22 N3 H3A 120.9 . . ?
C21 N3 H3A 120.9 . . ?
C20 N4 C17 108.6(3) . . ?
C20 N4 C16 122.3(3) . . ?
C17 N4 C16 129.0(3) . . ?
C31 N5 C32 105.2(2) . . ?
C37 N6 C31 106.3(2) . . ?
C37 N6 C40 124.9(2) . . ?
C31 N6 C40 128.6(3) . . ?
C45 N7 C46 117.2(3) . . ?
C45 N7 H7 121.4 . . ?
C46 N7 H7 121.4 . . ?
C11 O3 C12 113.4(3) . . ?
C41 O6 C42 112.8(4) . . ?
C4 C8 O2 116.3(13) . . ?
C4 C8 O1 122.1(9) . . ?
O2 C8 O1 121.2(11) . . ?
C8 O1 C9 115.6(7) . . ?
O2' C8' O1' 121.7(10) . . ?
O2' C8' C4 118.5(9) . . ?
O1' C8' C4 119.5(12) . . ?
O1' C9' H9'1 109.5 . . ?
O1' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
O1' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C8' O1' C9' 119.2(9) . . ?
O5 C38 O4 123.5(9) . . ?
O5 C38 C34 121.7(8) . . ?
O4 C38 C34 114.5(8) . . ?
C38 O4 C39 114.5(6) . . ?
O5' C38' O4' 120.2(13) . . ?
O5' C38' C34 131.6(12) . . ?
O4' C38' C34 105.9(8) . . ?
O4' C39' H39D 109.5 . . ?
O4' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
O4' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' O4' C39' 115.5(10) . . ?
C47 N8 C50 108.9(6) . . ?
C47 N8 C51 115.1(5) . . ?
C50 N8 C51 134.1(5) . . ?
C48 C47 N8 107.9(7) . . ?
C48 C47 C46 129.8(7) . . ?
N8 C47 C46 122.3(7) . . ?
C47 C48 C49 106.9(7) . . ?
C47 C48 H48 126.6 . . ?
C49 C48 H48 126.6 . . ?
C50 C49 C48 108.1(6) . . ?
C50 C49 H49 126.0 . . ?
C48 C49 H49 126.0 . . ?
C49 C50 N8 108.2(6) . . ?
C49 C50 H50 125.9 . . ?
N8 C50 H50 125.9 . . ?
C47' N8' C50' 109.0(6) . . ?
C47' N8' C51 125.9(6) . . ?
C50' N8' C51 124.3(5) . . ?
C48' C47' N8' 107.6(8) . . ?
C48' C47' C46 135.4(8) . . ?
N8' C47' C46 116.1(7) . . ?
C47' C48' C49' 107.0(7) . . ?
C47' C48' H48' 126.5 . . ?
C49' C48' H48' 126.5 . . ?
C50' C49' C48' 108.3(6) . . ?
C50' C49' H49' 125.8 . . ?
C48' C49' H49' 125.8 . . ?
C49' C50' N8' 108.1(6) . . ?
C49' C50' H50' 126.0 . . ?
N8' C50' H50' 126.0 . . ?
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
C1 N1 1.333(5) . ?
C1 N2 1.375(4) . ?
C1 C13 1.480(5) . ?
C2 N1 1.388(5) . ?
C2 C3 1.389(6) . ?
C2 C7 1.407(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C8 1.259(14) . ?
C4 C5 1.414(7) . ?
C4 C8' 1.730(12) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 N2 1.383(6) . ?
C10 N2 1.452(5) . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O3 1.416(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.418(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C23 1.387(4) . ?
C13 C14 1.395(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 N4 1.408(5) . ?
C16 C22 1.413(4) . ?
C17 C18 1.346(6) . ?
C17 N4 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 N4 1.377(4) . ?
C20 C21 1.501(4) . ?
C21 N3 1.478(4) . ?
C21 C24 1.529(4) . ?
C21 C28 1.541(4) . ?
C22 C23 1.382(5) . ?
C22 N3 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.526(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(4) . ?
C26 C29 1.523(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.525(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.508(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N5 1.313(4) . ?
C31 N6 1.385(4) . ?
C31 C43 1.461(4) . ?
C32 N5 1.377(4) . ?
C32 C37 1.391(4) . ?
C32 C33 1.397(4) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(5) . ?
C34 C38 1.439(11) . ?
C34 C38' 1.589(16) . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 N6 1.383(4) . ?
C40 N6 1.467(4) . ?
C40 C41 1.506(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O6 1.387(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O6 1.454(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C53 1.400(4) . ?
C43 C44 1.411(4) . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 C51 1.395(5) . ?
C45 N7 1.397(4) . ?
C46 C47' 1.398(11) . ?
C46 N7 1.482(4) . ?
C46 C58 1.526(5) . ?
C46 C54 1.530(5) . ?
C46 C47 1.622(9) . ?
C51 C52 1.366(6) . ?
C51 N8 1.413(7) . ?
C51 N8' 1.499(7) . ?
C52 C53 1.386(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.522(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.517(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.522(5) . ?
C56 C59 1.531(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.527(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.506(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N3 H3A 0.8800 . ?
N7 H7 0.8800 . ?
C8 O2 1.272(12) . ?
C8 O1 1.287(16) . ?
C9 O1 1.487(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8' O2' 1.271(17) . ?
C8' O1' 1.276(15) . ?
C9' O1' 1.462(8) . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C38 O5 1.194(10) . ?
C38 O4 1.370(10) . ?
C39 O4 1.468(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38' O5' 1.198(12) . ?
C38' O4' 1.358(12) . ?
C39' O4' 1.464(11) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
N8 C47 1.385(9) . ?
N8 C50 1.392(8) . ?
C47 C48 1.369(10) . ?
C48 C49 1.444(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.342(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
N8' C47' 1.381(10) . ?
N8' C50' 1.389(8) . ?
C47' C48' 1.371(10) . ?
C48' C49' 1.434(10) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.338(8) . ?
C49' H49' 0.9500 . ?
C50' H50' 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.021 0.246 0.708 214.2 29.8
2 0.000 0.754 0.292 214.2 29.8
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176016
