#------------------------------------------------------------------------------
#$Date: 2020-03-28 06:53:58 +0200 (Sat, 28 Mar 2020) $
#$Revision: 249816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157429.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_7157429
loop_
_publ_author_name
'Meesa, Siddi Ramulu'
'Naikawadi, Praveen Kumar'
'Gugulothu, Kishan'
'Kota, Shiva Kumar'
_publ_section_title
;
 Catalyst and solvent switched divergent C−H functionalization:
 oxidative annulation of N-aryl substituted quinazolin-4-amine with
 alkynes
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D0OB00318B
_journal_year                    2020
_chemical_formula_moiety         'C29 H21 N3 O'
_chemical_formula_sum            'C29 H21 N3 O'
_chemical_formula_weight         427.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-26 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.42(2)
_cell_angle_beta                 100.93(2)
_cell_angle_gamma                100.11(2)
_cell_formula_units_Z            4
_cell_length_a                   9.707(9)
_cell_length_b                   11.145(10)
_cell_length_c                   21.590(16)
_cell_measurement_reflns_used    3692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      2.18
_cell_volume                     2247(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2013/5 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      1.264
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0071(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0717P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3723
_reflns_number_total             7907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00318b2.cif
_cod_data_source_block           shelx
_cod_database_code               7157429
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7970(3) 1.0715(3) 0.07341(14) 0.0467(8) Uani 1 1 d . . . . .
C1B C 0.7094(3) 0.3308(2) 0.52227(14) 0.0450(8) Uani 1 1 d . . . . .
C2A C 0.8546(3) 1.1868(3) 0.06213(14) 0.0468(8) Uani 1 1 d . . . . .
C2B C 0.7006(3) 0.2751(2) 0.57903(13) 0.0428(7) Uani 1 1 d . . . . .
C3A C 0.8570(3) 1.2148(3) -0.00258(15) 0.0494(8) Uani 1 1 d . . . . .
C3B C 0.5707(3) 0.2045(2) 0.58773(13) 0.0437(7) Uani 1 1 d . . . . .
C4A C 0.8046(3) 1.1181(3) -0.05120(14) 0.0456(7) Uani 1 1 d . . . . .
C4B C 0.4455(3) 0.1921(2) 0.53700(13) 0.0419(7) Uani 1 1 d . . . . .
C5A C 0.7513(3) 0.9981(3) -0.03813(14) 0.0479(8) Uani 1 1 d . . . . .
C5B C 0.4568(3) 0.2459(2) 0.48276(13) 0.0430(7) Uani 1 1 d . . . . .
C6A C 0.6895(3) 0.8540(3) 0.03825(13) 0.0468(8) Uani 1 1 d . . . . .
C6B C 0.5977(3) 0.3718(3) 0.41640(13) 0.0485(8) Uani 1 1 d . . . . .
C7A C 0.5468(4) 0.8161(3) 0.03673(17) 0.0714(10) Uani 1 1 d . . . . .
H7A H 0.483705 0.868272 0.024570 0.086 Uiso 1 1 calc R U . . .
C7B C 0.6535(4) 0.3185(3) 0.37032(15) 0.0711(10) Uani 1 1 d . . . . .
H7B H 0.686788 0.245954 0.376426 0.085 Uiso 1 1 calc R U . . .
C8A C 0.4953(4) 0.7008(3) 0.05312(17) 0.0732(11) Uani 1 1 d . . . . .
H8A H 0.398562 0.676043 0.052885 0.088 Uiso 1 1 calc R U . . .
C8B C 0.6600(4) 0.3727(3) 0.31500(16) 0.0782(12) Uani 1 1 d . . . . .
H8B H 0.697268 0.336324 0.283652 0.094 Uiso 1 1 calc R U . . .
C9A C 0.5893(4) 0.6235(3) 0.06972(15) 0.0595(9) Uani 1 1 d . . . . .
C9B C 0.6118(4) 0.4802(3) 0.30596(15) 0.0687(10) Uani 1 1 d . . . . .
C10A C 0.7319(4) 0.6611(3) 0.07096(16) 0.0691(10) Uani 1 1 d . . . . .
H10A H 0.795218 0.608846 0.082691 0.083 Uiso 1 1 calc R U . . .
C10B C 0.5530(4) 0.5324(3) 0.35131(15) 0.0680(10) Uani 1 1 d . . . . .
H10B H 0.516655 0.603521 0.344635 0.082 Uiso 1 1 calc R U . . .
C11A C 0.7819(3) 0.7762(3) 0.05487(15) 0.0600(9) Uani 1 1 d . . . . .
H11A H 0.878713 0.801031 0.055306 0.072 Uiso 1 1 calc R U . . .
C11B C 0.5482(4) 0.4780(3) 0.40726(14) 0.0593(9) Uani 1 1 d . . . . .
H11B H 0.511117 0.514221 0.438721 0.071 Uiso 1 1 calc R U . . .
C12A C 0.7797(3) 1.0393(3) 0.13809(14) 0.0501(8) Uani 1 1 d . . . . .
C12B C 0.3340(3) 0.2360(3) 0.42830(14) 0.0491(8) Uani 1 1 d . . . . .
C13A C 0.6593(4) 1.0571(4) 0.15942(16) 0.0825(12) Uani 1 1 d . . . . .
H13A H 0.588352 1.086886 0.132958 0.099 Uiso 1 1 calc R U . . .
C13B C 0.3206(4) 0.1551(3) 0.37531(16) 0.0685(10) Uani 1 1 d . . . . .
H13B H 0.386444 0.103913 0.374667 0.082 Uiso 1 1 calc R U . . .
C14A C 0.6424(4) 1.0312(4) 0.21980(18) 0.0950(14) Uani 1 1 d . . . . .
H14A H 0.561072 1.044738 0.233840 0.114 Uiso 1 1 calc R U . . .
C14B C 0.2118(5) 0.1494(4) 0.32380(17) 0.0812(12) Uani 1 1 d . . . . .
H14B H 0.203981 0.094214 0.288682 0.097 Uiso 1 1 calc R U . . .
C15A C 0.7446(4) 0.9861(3) 0.25851(16) 0.0754(11) Uani 1 1 d . . . . .
H15A H 0.732391 0.967203 0.298742 0.090 Uiso 1 1 calc R U . . .
C15B C 0.1141(5) 0.2250(4) 0.32395(19) 0.0853(13) Uani 1 1 d . . . . .
H15B H 0.041549 0.221925 0.288562 0.102 Uiso 1 1 calc R U . . .
C16A C 0.8647(4) 0.9687(3) 0.23829(16) 0.0730(11) Uani 1 1 d . . . . .
H16A H 0.934823 0.938380 0.264985 0.088 Uiso 1 1 calc R U . . .
C16B C 0.1230(4) 0.3049(3) 0.3759(2) 0.0822(12) Uani 1 1 d . . . . .
H16B H 0.056026 0.355141 0.376218 0.099 Uiso 1 1 calc R U . . .
C17A C 0.8836(4) 0.9957(3) 0.17854(15) 0.0622(9) Uani 1 1 d . . . . .
H17A H 0.966740 0.984462 0.165462 0.075 Uiso 1 1 calc R U . . .
C17B C 0.2330(4) 0.3102(3) 0.42819(17) 0.0657(10) Uani 1 1 d . . . . .
H17B H 0.239108 0.364148 0.463598 0.079 Uiso 1 1 calc R U . . .
C18A C 0.9208(4) 1.2832(3) 0.11584(15) 0.0541(8) Uani 1 1 d . . . . .
C18B C 0.3087(3) 0.1181(3) 0.54656(13) 0.0445(7) Uani 1 1 d . . . . .
C19A C 0.8416(5) 1.3550(4) 0.1428(2) 0.0830(12) Uani 1 1 d . . . . .
H19A H 0.743689 1.344523 0.127144 0.100 Uiso 1 1 calc R U . . .
C19B C 0.2792(3) -0.0085(3) 0.53397(14) 0.0541(8) Uani 1 1 d . . . . .
H19B H 0.341938 -0.046981 0.516047 0.065 Uiso 1 1 calc R U . . .
C20A C 0.9062(7) 1.4429(4) 0.1932(2) 0.1049(17) Uani 1 1 d . . . . .
H20A H 0.852014 1.491621 0.210697 0.126 Uiso 1 1 calc R U . . .
C20B C 0.1582(4) -0.0784(3) 0.54764(15) 0.0615(9) Uani 1 1 d . . . . .
H20B H 0.139529 -0.162967 0.538493 0.074 Uiso 1 1 calc R U . . .
C21A C 1.0498(7) 1.4575(4) 0.2168(2) 0.0996(17) Uani 1 1 d . . . . .
H21A H 1.092720 1.514001 0.251521 0.119 Uiso 1 1 calc R U . . .
C21B C 0.0656(4) -0.0230(3) 0.57465(15) 0.0621(9) Uani 1 1 d . . . . .
H21B H -0.014928 -0.070298 0.584426 0.074 Uiso 1 1 calc R U . . .
C22A C 1.1299(5) 1.3898(4) 0.1899(2) 0.0892(13) Uani 1 1 d . . . . .
H22A H 1.227833 1.401268 0.205444 0.107 Uiso 1 1 calc R U . . .
C22B C 0.0916(4) 0.1022(3) 0.58736(14) 0.0612(9) Uani 1 1 d . . . . .
H22B H 0.028404 0.139748 0.605416 0.073 Uiso 1 1 calc R U . . .
C23A C 1.0659(4) 1.3037(3) 0.13915(16) 0.0648(9) Uani 1 1 d . . . . .
H23A H 1.121932 1.258692 0.120458 0.078 Uiso 1 1 calc R U . . .
C23B C 0.2123(4) 0.1721(3) 0.57314(14) 0.0542(8) Uani 1 1 d . . . . .
H23B H 0.229117 0.256828 0.581555 0.065 Uiso 1 1 calc R U . . .
C24A C 0.9039(3) 1.3308(3) -0.01973(15) 0.0571(9) Uani 1 1 d . . . . .
H24A H 0.939210 1.396156 0.011348 0.069 Uiso 1 1 calc R U . . .
C24B C 0.5707(4) 0.1516(3) 0.64468(14) 0.0551(9) Uani 1 1 d . . . . .
H24B H 0.486965 0.105091 0.652038 0.066 Uiso 1 1 calc R U . . .
C25A C 0.8983(4) 1.3496(3) -0.08341(16) 0.0618(9) Uani 1 1 d . . . . .
H25A H 0.928446 1.428087 -0.094153 0.074 Uiso 1 1 calc R U . . .
C25B C 0.6967(4) 0.1685(3) 0.69062(15) 0.0613(9) Uani 1 1 d . . . . .
H25B H 0.695487 0.131745 0.728123 0.074 Uiso 1 1 calc R U . . .
C26A C 0.8496(4) 1.2558(3) -0.13031(16) 0.0629(9) Uani 1 1 d . . . . .
H26A H 0.848131 1.270842 -0.172311 0.075 Uiso 1 1 calc R U . . .
C26B C 0.8224(4) 0.2378(3) 0.68212(14) 0.0585(9) Uani 1 1 d . . . . .
H26B H 0.904410 0.247688 0.713692 0.070 Uiso 1 1 calc R U . . .
C27A C 0.8019(3) 1.1372(3) -0.11567(15) 0.0516(8) Uani 1 1 d . . . . .
C27B C 0.8268(3) 0.2934(3) 0.62590(14) 0.0505(8) Uani 1 1 d . . . . .
C28A C 0.7107(3) 0.9341(3) -0.14260(15) 0.0627(9) Uani 1 1 d . . . . .
H28A H 0.680570 0.869171 -0.174173 0.075 Uiso 1 1 calc R U . . .
C28B C 0.9452(4) 0.4079(3) 0.56222(17) 0.0633(9) Uani 1 1 d . . . . .
H28B H 1.030253 0.453603 0.555786 0.076 Uiso 1 1 calc R U . . .
C29A C 0.4077(4) 0.4650(4) 0.0914(2) 0.1028(14) Uani 1 1 d . . . . .
H29A H 0.396981 0.382738 0.103316 0.154 Uiso 1 1 calc R U . . .
H29B H 0.383518 0.517163 0.123100 0.154 Uiso 1 1 calc R U . . .
H29C H 0.345414 0.466583 0.051378 0.154 Uiso 1 1 calc R U . . .
C29B C 0.6039(7) 0.6523(4) 0.2441(2) 0.160(3) Uani 1 1 d . . . . .
H29D H 0.613108 0.674284 0.202552 0.239 Uiso 1 1 calc R U . . .
H29E H 0.511003 0.660388 0.250973 0.239 Uiso 1 1 calc R U . . .
H29F H 0.675901 0.705428 0.275322 0.239 Uiso 1 1 calc R U . . .
N1A N 0.7449(2) 0.9777(2) 0.02404(11) 0.0491(6) Uani 1 1 d . . . . .
N1B N 0.5886(3) 0.3147(2) 0.47478(11) 0.0470(6) Uani 1 1 d . . . . .
N2A N 0.7039(3) 0.9044(2) -0.08268(13) 0.0577(7) Uani 1 1 d . . . . .
N2B N 0.8312(3) 0.3979(2) 0.51309(12) 0.0566(7) Uani 1 1 d . . . . .
N3A N 0.7534(3) 1.0410(3) -0.16214(12) 0.0614(7) Uani 1 1 d . . . . .
N3B N 0.9527(3) 0.3628(2) 0.61707(13) 0.0621(7) Uani 1 1 d . . . . .
O1A O 0.5517(3) 0.5072(2) 0.08634(12) 0.0839(8) Uani 1 1 d . . . . .
O1B O 0.6215(3) 0.5282(2) 0.24925(11) 0.0999(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A N1A 121.4(3) . . ?
C2A C1A C12A 122.3(3) . . ?
N1A C1A C12A 116.2(3) . . ?
N2B C1B N1B 119.0(3) . . ?
N2B C1B C2B 122.1(3) . . ?
N1B C1B C2B 118.8(3) . . ?
C1A C2A C3A 119.6(3) . . ?
C1A C2A C18A 120.6(3) . . ?
C3A C2A C18A 119.7(3) . . ?
C27B C2B C3B 122.0(3) . . ?
C27B C2B C1B 116.8(3) . . ?
C3B C2B C1B 121.2(3) . . ?
C24A C3A C4A 118.1(3) . . ?
C24A C3A C2A 124.3(3) . . ?
C4A C3A C2A 117.6(3) . . ?
C24B C3B C2B 117.9(3) . . ?
C24B C3B C4B 124.0(3) . . ?
C2B C3B C4B 118.1(2) . . ?
C3A C4A C5A 121.8(3) . . ?
C3A C4A C27A 121.4(3) . . ?
C5A C4A C27A 116.8(3) . . ?
C5B C4B C3B 119.7(3) . . ?
C5B C4B C18B 122.5(3) . . ?
C3B C4B C18B 117.9(2) . . ?
N2A C5A N1A 118.4(3) . . ?
N2A C5A C4A 123.3(3) . . ?
N1A C5A C4A 118.3(3) . . ?
C4B C5B N1B 121.2(3) . . ?
C4B C5B C12B 122.9(3) . . ?
N1B C5B C12B 115.9(2) . . ?
C7A C6A C11A 119.6(3) . . ?
C7A C6A N1A 120.8(3) . . ?
C11A C6A N1A 119.6(3) . . ?
C11B C6B C7B 120.0(3) . . ?
C11B C6B N1B 119.6(3) . . ?
C7B C6B N1B 120.4(3) . . ?
C6A C7A C8A 120.8(3) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C6B C7B C8B 119.9(3) . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B H7B 120.1 . . ?
C9A C8A C7A 119.1(3) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C9B C8B C7B 120.2(3) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C10A C9A O1A 115.1(3) . . ?
C10A C9A C8A 120.2(3) . . ?
O1A C9A C8A 124.7(3) . . ?
C8B C9B C10B 120.1(3) . . ?
C8B C9B O1B 116.7(3) . . ?
C10B C9B O1B 123.2(3) . . ?
C9A C10A C11A 120.2(3) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C9B C10B C11B 119.3(3) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C6A C11A C10A 120.2(3) . . ?
C6A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C6B C11B C10B 120.4(3) . . ?
C6B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
C13A C12A C17A 118.3(3) . . ?
C13A C12A C1A 119.7(3) . . ?
C17A C12A C1A 122.0(3) . . ?
C13B C12B C17B 118.2(3) . . ?
C13B C12B C5B 120.6(3) . . ?
C17B C12B C5B 121.2(3) . . ?
C12A C13A C14A 120.9(3) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C14B C13B C12B 121.0(4) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C15A C14A C13A 120.0(4) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C13B C14B C15B 120.1(4) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C14A C15A C16A 119.8(3) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C16B C15B C14B 120.4(4) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15A C16A C17A 120.6(3) . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A H16A 119.7 . . ?
C15B C16B C17B 119.4(4) . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B H16B 120.3 . . ?
C12A C17A C16A 120.4(3) . . ?
C12A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C12B C17B C16B 120.9(3) . . ?
C12B C17B H17B 119.5 . . ?
C16B C17B H17B 119.5 . . ?
C23A C18A C19A 118.0(4) . . ?
C23A C18A C2A 119.7(3) . . ?
C19A C18A C2A 122.3(4) . . ?
C23B C18B C19B 117.8(3) . . ?
C23B C18B C4B 121.1(3) . . ?
C19B C18B C4B 120.9(3) . . ?
C18A C19A C20A 120.8(4) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A H19A 119.6 . . ?
C20B C19B C18B 121.1(3) . . ?
C20B C19B H19B 119.4 . . ?
C18B C19B H19B 119.4 . . ?
C21A C20A C19A 119.7(5) . . ?
C21A C20A H20A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
C21B C20B C19B 120.0(3) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C22A C21A C20A 120.2(5) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C20B C21B C22B 120.2(3) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C21A C22A C23A 120.0(5) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21B C22B C23B 119.7(3) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C18A C23A C22A 121.2(4) . . ?
C18A C23A H23A 119.4 . . ?
C22A C23A H23A 119.4 . . ?
C22B C23B C18B 121.2(3) . . ?
C22B C23B H23B 119.4 . . ?
C18B C23B H23B 119.4 . . ?
C3A C24A C25A 120.2(3) . . ?
C3A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C3B C24B C25B 119.8(3) . . ?
C3B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C26A C25A C24A 121.7(3) . . ?
C26A C25A H25A 119.2 . . ?
C24A C25A H25A 119.2 . . ?
C26B C25B C24B 122.1(3) . . ?
C26B C25B H25B 119.0 . . ?
C24B C25B H25B 119.0 . . ?
C25A C26A C27A 120.4(3) . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A H26A 119.8 . . ?
C25B C26B C27B 119.9(3) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
N3A C27A C26A 121.4(3) . . ?
N3A C27A C4A 120.4(3) . . ?
C26A C27A C4A 118.1(3) . . ?
N3B C27B C26B 120.2(3) . . ?
N3B C27B C2B 121.6(3) . . ?
C26B C27B C2B 118.3(3) . . ?
N3A C28A N2A 129.4(3) . . ?
N3A C28A H28A 115.3 . . ?
N2A C28A H28A 115.3 . . ?
N3B C28B N2B 129.6(3) . . ?
N3B C28B H28B 115.2 . . ?
N2B C28B H28B 115.2 . . ?
O1A C29A H29A 109.5 . . ?
O1A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
O1A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O1B C29B H29D 109.5 . . ?
O1B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
O1B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C5A N1A C1A 121.2(2) . . ?
C5A N1A C6A 118.9(3) . . ?
C1A N1A C6A 119.8(2) . . ?
C1B N1B C5B 121.0(2) . . ?
C1B N1B C6B 118.9(2) . . ?
C5B N1B C6B 120.1(2) . . ?
C5A N2A C28A 114.2(3) . . ?
C1B N2B C28B 114.9(3) . . ?
C28A N3A C27A 115.9(3) . . ?
C28B N3B C27B 114.9(3) . . ?
C9A O1A C29A 118.6(3) . . ?
C9B O1B C29B 117.8(3) . . ?
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
C1A C2A 1.364(4) . ?
C1A N1A 1.401(4) . ?
C1A C12A 1.495(4) . ?
C1B N2B 1.339(4) . ?
C1B N1B 1.381(4) . ?
C1B C2B 1.417(4) . ?
C2A C3A 1.453(4) . ?
C2A C18A 1.496(4) . ?
C2B C27B 1.408(4) . ?
C2B C3B 1.415(4) . ?
C3A C24A 1.389(4) . ?
C3A C4A 1.412(4) . ?
C3B C24B 1.395(4) . ?
C3B C4B 1.454(4) . ?
C4A C5A 1.412(4) . ?
C4A C27A 1.417(4) . ?
C4B C5B 1.361(4) . ?
C4B C18B 1.492(4) . ?
C5A N2A 1.331(4) . ?
C5A N1A 1.386(4) . ?
C5B N1B 1.418(4) . ?
C5B C12B 1.491(4) . ?
C6A C7A 1.369(4) . ?
C6A C11A 1.369(4) . ?
C6A N1A 1.461(4) . ?
C6B C11B 1.365(4) . ?
C6B C7B 1.372(4) . ?
C6B N1B 1.456(3) . ?
C7A C8A 1.387(4) . ?
C7A H7A 0.9300 . ?
C7B C8B 1.377(4) . ?
C7B H7B 0.9300 . ?
C8A C9A 1.376(5) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.372(5) . ?
C8B H8B 0.9300 . ?
C9A C10A 1.368(4) . ?
C9A O1A 1.372(4) . ?
C9B C10B 1.373(4) . ?
C9B O1B 1.378(4) . ?
C10A C11A 1.379(4) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.388(4) . ?
C10B H10B 0.9300 . ?
C11A H11A 0.9300 . ?
C11B H11B 0.9300 . ?
C12A C13A 1.375(4) . ?
C12A C17A 1.380(4) . ?
C12B C13B 1.385(4) . ?
C12B C17B 1.388(4) . ?
C13A C14A 1.385(4) . ?
C13A H13A 0.9300 . ?
C13B C14B 1.371(5) . ?
C13B H13B 0.9300 . ?
C14A C15A 1.358(5) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.375(5) . ?
C14B H14B 0.9300 . ?
C15A C16A 1.361(5) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.370(5) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.380(4) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.389(5) . ?
C16B H16B 0.9300 . ?
C17A H17A 0.9300 . ?
C17B H17B 0.9300 . ?
C18A C23A 1.376(5) . ?
C18A C19A 1.379(5) . ?
C18B C23B 1.389(4) . ?
C18B C19B 1.389(4) . ?
C19A C20A 1.391(6) . ?
C19A H19A 0.9300 . ?
C19B C20B 1.383(4) . ?
C19B H19B 0.9300 . ?
C20A C21A 1.368(6) . ?
C20A H20A 0.9300 . ?
C20B C21B 1.370(4) . ?
C20B H20B 0.9300 . ?
C21A C22A 1.355(6) . ?
C21A H21A 0.9300 . ?
C21B C22B 1.375(4) . ?
C21B H21B 0.9300 . ?
C22A C23A 1.383(5) . ?
C22A H22A 0.9300 . ?
C22B C23B 1.386(4) . ?
C22B H22B 0.9300 . ?
C23A H23A 0.9300 . ?
C23B H23B 0.9300 . ?
C24A C25A 1.395(4) . ?
C24A H24A 0.9300 . ?
C24B C25B 1.397(4) . ?
C24B H24B 0.9300 . ?
C25A C26A 1.364(4) . ?
C25A H25A 0.9300 . ?
C25B C26B 1.375(4) . ?
C25B H25B 0.9300 . ?
C26A C27A 1.397(4) . ?
C26A H26A 0.9300 . ?
C26B C27B 1.400(4) . ?
C26B H26B 0.9300 . ?
C27A N3A 1.376(4) . ?
C27B N3B 1.380(4) . ?
C28A N3A 1.313(4) . ?
C28A N2A 1.365(4) . ?
C28A H28A 0.9300 . ?
C28B N3B 1.308(4) . ?
C28B N2B 1.363(4) . ?
C28B H28B 0.9300 . ?
C29A O1A 1.421(4) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29B O1B 1.431(5) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C28B H28B N2B 0.93 2.65 3.485(4) 149.6 2_766 yes
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
N1A C1A C2A C3A 2.6(4) . . . . ?
C12A C1A C2A C3A -174.6(3) . . . . ?
N1A C1A C2A C18A -174.9(3) . . . . ?
C12A C1A C2A C18A 7.9(4) . . . . ?
N2B C1B C2B C27B -0.1(4) . . . . ?
N1B C1B C2B C27B 179.5(2) . . . . ?
N2B C1B C2B C3B -180.0(3) . . . . ?
N1B C1B C2B C3B -0.4(4) . . . . ?
C1A C2A C3A C24A 175.3(3) . . . . ?
C18A C2A C3A C24A -7.2(4) . . . . ?
C1A C2A C3A C4A -2.9(4) . . . . ?
C18A C2A C3A C4A 174.6(3) . . . . ?
C27B C2B C3B C24B -0.5(4) . . . . ?
C1B C2B C3B C24B 179.4(3) . . . . ?
C27B C2B C3B C4B 179.2(3) . . . . ?
C1B C2B C3B C4B -0.9(4) . . . . ?
C24A C3A C4A C5A -178.3(3) . . . . ?
C2A C3A C4A C5A 0.0(4) . . . . ?
C24A C3A C4A C27A 1.2(4) . . . . ?
C2A C3A C4A C27A 179.5(3) . . . . ?
C24B C3B C4B C5B -179.1(3) . . . . ?
C2B C3B C4B C5B 1.2(4) . . . . ?
C24B C3B C4B C18B 0.0(4) . . . . ?
C2B C3B C4B C18B -179.7(2) . . . . ?
C3A C4A C5A N2A -178.5(3) . . . . ?
C27A C4A C5A N2A 1.9(4) . . . . ?
C3A C4A C5A N1A 3.1(4) . . . . ?
C27A C4A C5A N1A -176.4(2) . . . . ?
C3B C4B C5B N1B -0.3(4) . . . . ?
C18B C4B C5B N1B -179.4(2) . . . . ?
C3B C4B C5B C12B 179.2(3) . . . . ?
C18B C4B C5B C12B 0.1(4) . . . . ?
C11A C6A C7A C8A 1.4(5) . . . . ?
N1A C6A C7A C8A -176.9(3) . . . . ?
C11B C6B C7B C8B 0.3(5) . . . . ?
N1B C6B C7B C8B 179.3(3) . . . . ?
C6A C7A C8A C9A -1.4(6) . . . . ?
C6B C7B C8B C9B 0.4(6) . . . . ?
C7A C8A C9A C10A 1.1(5) . . . . ?
C7A C8A C9A O1A -179.5(3) . . . . ?
C7B C8B C9B C10B -1.9(6) . . . . ?
C7B C8B C9B O1B -179.7(3) . . . . ?
O1A C9A C10A C11A 179.7(3) . . . . ?
C8A C9A C10A C11A -0.7(5) . . . . ?
C8B C9B C10B C11B 2.6(6) . . . . ?
O1B C9B C10B C11B -179.7(3) . . . . ?
C7A C6A C11A C10A -1.0(5) . . . . ?
N1A C6A C11A C10A 177.3(3) . . . . ?
C9A C10A C11A C6A 0.7(5) . . . . ?
C7B C6B C11B C10B 0.4(5) . . . . ?
N1B C6B C11B C10B -178.5(3) . . . . ?
C9B C10B C11B C6B -1.9(5) . . . . ?
C2A C1A C12A C13A 86.1(4) . . . . ?
N1A C1A C12A C13A -91.3(4) . . . . ?
C2A C1A C12A C17A -91.7(4) . . . . ?
N1A C1A C12A C17A 91.0(4) . . . . ?
C4B C5B C12B C13B -101.3(4) . . . . ?
N1B C5B C12B C13B 78.2(3) . . . . ?
C4B C5B C12B C17B 80.9(4) . . . . ?
N1B C5B C12B C17B -99.5(3) . . . . ?
C17A C12A C13A C14A -0.4(6) . . . . ?
C1A C12A C13A C14A -178.2(3) . . . . ?
C17B C12B C13B C14B 0.8(5) . . . . ?
C5B C12B C13B C14B -177.0(3) . . . . ?
C12A C13A C14A C15A -0.9(7) . . . . ?
C12B C13B C14B C15B 0.4(6) . . . . ?
C13A C14A C15A C16A 1.3(7) . . . . ?
C13B C14B C15B C16B -1.3(6) . . . . ?
C14A C15A C16A C17A -0.4(6) . . . . ?
C14B C15B C16B C17B 1.0(6) . . . . ?
C13A C12A C17A C16A 1.2(5) . . . . ?
C1A C12A C17A C16A 179.0(3) . . . . ?
C15A C16A C17A C12A -0.8(5) . . . . ?
C13B C12B C17B C16B -1.1(5) . . . . ?
C5B C12B C17B C16B 176.7(3) . . . . ?
C15B C16B C17B C12B 0.2(5) . . . . ?
C1A C2A C18A C23A 94.9(4) . . . . ?
C3A C2A C18A C23A -82.6(4) . . . . ?
C1A C2A C18A C19A -86.1(4) . . . . ?
C3A C2A C18A C19A 96.4(4) . . . . ?
C5B C4B C18B C23B -90.0(4) . . . . ?
C3B C4B C18B C23B 91.0(3) . . . . ?
C5B C4B C18B C19B 95.3(3) . . . . ?
C3B C4B C18B C19B -83.7(3) . . . . ?
C23A C18A C19A C20A -1.7(5) . . . . ?
C2A C18A C19A C20A 179.3(3) . . . . ?
C23B C18B C19B C20B -0.2(4) . . . . ?
C4B C18B C19B C20B 174.6(3) . . . . ?
C18A C19A C20A C21A -0.8(6) . . . . ?
C18B C19B C20B C21B -0.7(5) . . . . ?
C19A C20A C21A C22A 2.5(6) . . . . ?
C19B C20B C21B C22B 1.0(5) . . . . ?
C20A C21A C22A C23A -1.5(6) . . . . ?
C20B C21B C22B C23B -0.5(5) . . . . ?
C19A C18A C23A C22A 2.7(5) . . . . ?
C2A C18A C23A C22A -178.3(3) . . . . ?
C21A C22A C23A C18A -1.2(5) . . . . ?
C21B C22B C23B C18B -0.4(5) . . . . ?
C19B C18B C23B C22B 0.7(4) . . . . ?
C4B C18B C23B C22B -174.1(3) . . . . ?
C4A C3A C24A C25A 0.1(4) . . . . ?
C2A C3A C24A C25A -178.1(3) . . . . ?
C2B C3B C24B C25B -0.5(4) . . . . ?
C4B C3B C24B C25B 179.9(3) . . . . ?
C3A C24A C25A C26A -1.2(5) . . . . ?
C3B C24B C25B C26B 0.9(5) . . . . ?
C24A C25A C26A C27A 0.8(5) . . . . ?
C24B C25B C26B C27B -0.3(5) . . . . ?
C25A C26A C27A N3A -179.5(3) . . . . ?
C25A C26A C27A C4A 0.5(5) . . . . ?
C3A C4A C27A N3A 178.4(3) . . . . ?
C5A C4A C27A N3A -2.0(4) . . . . ?
C3A C4A C27A C26A -1.6(4) . . . . ?
C5A C4A C27A C26A 178.0(3) . . . . ?
C25B C26B C27B N3B -179.9(3) . . . . ?
C25B C26B C27B C2B -0.6(4) . . . . ?
C3B C2B C27B N3B -179.7(3) . . . . ?
C1B C2B C27B N3B 0.4(4) . . . . ?
C3B C2B C27B C26B 1.0(4) . . . . ?
C1B C2B C27B C26B -178.9(3) . . . . ?
N2A C5A N1A C1A 178.0(3) . . . . ?
C4A C5A N1A C1A -3.5(4) . . . . ?
N2A C5A N1A C6A 1.3(4) . . . . ?
C4A C5A N1A C6A 179.8(2) . . . . ?
C2A C1A N1A C5A 0.7(4) . . . . ?
C12A C1A N1A C5A 178.1(3) . . . . ?
C2A C1A N1A C6A 177.4(3) . . . . ?
C12A C1A N1A C6A -5.2(4) . . . . ?
C7A C6A N1A C5A -89.8(4) . . . . ?
C11A C6A N1A C5A 91.9(3) . . . . ?
C7A C6A N1A C1A 93.4(4) . . . . ?
C11A C6A N1A C1A -84.9(4) . . . . ?
N2B C1B N1B C5B -179.1(2) . . . . ?
C2B C1B N1B C5B 1.3(4) . . . . ?
N2B C1B N1B C6B -0.3(4) . . . . ?
C2B C1B N1B C6B -179.9(2) . . . . ?
C4B C5B N1B C1B -1.0(4) . . . . ?
C12B C5B N1B C1B 179.5(2) . . . . ?
C4B C5B N1B C6B -179.7(2) . . . . ?
C12B C5B N1B C6B 0.7(4) . . . . ?
C11B C6B N1B C1B -100.6(3) . . . . ?
C7B C6B N1B C1B 80.4(4) . . . . ?
C11B C6B N1B C5B 78.1(4) . . . . ?
C7B C6B N1B C5B -100.8(4) . . . . ?
N1A C5A N2A C28A 178.2(2) . . . . ?
C4A C5A N2A C28A -0.2(4) . . . . ?
N3A C28A N2A C5A -1.8(5) . . . . ?
N1B C1B N2B C28B -179.4(3) . . . . ?
C2B C1B N2B C28B 0.2(4) . . . . ?
N3B C28B N2B C1B -0.8(5) . . . . ?
N2A C28A N3A C27A 1.7(5) . . . . ?
C26A C27A N3A C28A -179.6(3) . . . . ?
C4A C27A N3A C28A 0.4(4) . . . . ?
N2B C28B N3B C27B 1.1(5) . . . . ?
C26B C27B N3B C28B 178.4(3) . . . . ?
C2B C27B N3B C28B -0.8(4) . . . . ?
C10A C9A O1A C29A 174.8(3) . . . . ?
C8A C9A O1A C29A -4.8(5) . . . . ?
C8B C9B O1B C29B -165.8(4) . . . . ?
C10B C9B O1B C29B 16.4(6) . . . . ?
