#------------------------------------------------------------------------------
#$Date: 2025-06-02 20:20:34 +0200 (Mon 02 de Jun de 2025) $
#$Revision: 299904 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/33/1573373.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_1573373
loop_
_publ_author_name
'Saha, Shib Nath'
'Ballav, Nityananda'
'Ghosh, Suman'
'Baidya, Mahiuddin'
_publ_section_title
;
 Regioselective intermolecular carboamination of allylamines via
 nucleopalladation: empowering three-component synthesis of vicinal
 diamines.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              386
_journal_page_last               392
_journal_paper_doi               10.1039/d4sc07630c
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C21 H21 N3 O'
_chemical_formula_weight         331.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2024-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7521(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9446(3)
_cell_length_b                   20.0301(7)
_cell_length_c                   18.2275(6)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.30
_cell_volume                     3612.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0310
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25840
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0481
_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)+(0.0555P)²+1.0388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3908
_reflns_number_total             6367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07630c2.cif
_cod_data_source_block           917
_cod_depositor_comments
;
Adding full bibliography for 1573372--1573373.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H42 N6 O2'
_cod_original_formula_weight         662.81
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573373
_shelx_shelxl_version_number     2014/7
_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   0.977
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_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_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
C1 C 0.5990(4) 0.51901(15) 0.86828(16) 0.0920(9) Uani 1 1 d . . . . .
H1 H 0.5506 0.5295 0.8234 0.110 Uiso 1 1 calc R U . . .
C2 C 0.7067(4) 0.55888(14) 0.8931(2) 0.0927(10) Uani 1 1 d . . . . .
H2 H 0.7302 0.5952 0.8653 0.111 Uiso 1 1 calc R U . . .
C3 C 0.7778(3) 0.54467(14) 0.9581(2) 0.0901(9) Uani 1 1 d . . . . .
H3 H 0.8499 0.5714 0.9763 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7416(3) 0.49005(12) 0.99661(16) 0.0743(7) Uani 1 1 d . . . . .
H4 H 0.7895 0.4789 1.0414 0.089 Uiso 1 1 calc R U . . .
C5 C 0.6336(2) 0.45186(11) 0.96843(14) 0.0543(6) Uani 1 1 d . . . . .
C6 C 0.5958(2) 0.39096(11) 1.00857(13) 0.0527(6) Uani 1 1 d . . . . .
C7 C 0.4281(2) 0.30353(11) 1.01827(13) 0.0558(6) Uani 1 1 d . . . . .
H7A H 0.3313 0.3017 1.0046 0.067 Uiso 1 1 calc R U . . .
H7B H 0.4424 0.3108 1.0711 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4899(2) 0.23615(10) 1.00043(11) 0.0472(5) Uani 1 1 d . . . . .
H8 H 0.5885 0.2405 1.0067 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4475(2) 0.21452(11) 0.92112(12) 0.0561(6) Uani 1 1 d . . . . .
H9A H 0.3549 0.1988 0.9186 0.067 Uiso 1 1 calc R U . . .
H9B H 0.4479 0.2538 0.8900 0.067 Uiso 1 1 calc R U . . .
C10 C 0.53072(19) 0.16129(11) 0.88840(12) 0.0503(5) Uani 1 1 d . . . . .
C11 C 0.5825(2) 0.10579(12) 0.92711(14) 0.0639(6) Uani 1 1 d . . . . .
H11 H 0.5677 0.1008 0.9764 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6558(3) 0.05780(13) 0.89385(18) 0.0772(8) Uani 1 1 d . . . . .
H12 H 0.6893 0.0209 0.9207 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6791(3) 0.06437(17) 0.8218(2) 0.0879(9) Uani 1 1 d . . . . .
H13 H 0.7281 0.0320 0.7994 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6302(3) 0.11880(17) 0.78276(17) 0.0905(9) Uani 1 1 d . . . . .
H14 H 0.6463 0.1237 0.7337 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5567(2) 0.16663(13) 0.81591(14) 0.0692(7) Uani 1 1 d . . . . .
H15 H 0.5240 0.2034 0.7885 0.083 Uiso 1 1 calc R U . . .
C16 C 0.5069(2) 0.17874(10) 1.12302(12) 0.0466(5) Uani 1 1 d . . . . .
C17 C 0.6233(2) 0.21213(11) 1.15178(12) 0.0552(6) Uani 1 1 d . . . . .
H17 H 0.6639 0.2430 1.1230 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6784(3) 0.19944(13) 1.22306(14) 0.0688(7) Uani 1 1 d . . . . .
H18 H 0.7569 0.2216 1.2414 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6199(3) 0.15494(15) 1.26714(15) 0.0770(8) Uani 1 1 d . . . . .
H19 H 0.6582 0.1467 1.3149 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5034(3) 0.12264(13) 1.23963(15) 0.0715(7) Uani 1 1 d . . . . .
H20 H 0.4624 0.0927 1.2694 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4472(2) 0.13410(11) 1.16903(13) 0.0560(6) Uani 1 1 d . . . . .
H21 H 0.3683 0.1119 1.1515 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0201(3) -0.03434(14) 0.85455(15) 0.0881(9) Uani 1 1 d . . . . .
H22 H -0.0550 -0.0574 0.8331 0.106 Uiso 1 1 calc R U . . .
C23 C 0.1447(5) -0.05367(18) 0.83792(19) 0.1141(13) Uani 1 1 d . . . . .
H23 H 0.1537 -0.0884 0.8049 0.137 Uiso 1 1 calc R U . . .
C24 C 0.2558(4) -0.0216(2) 0.8703(2) 0.1151(13) Uani 1 1 d . . . . .
H24 H 0.3419 -0.0341 0.8598 0.138 Uiso 1 1 calc R U . . .
C25 C 0.2386(3) 0.02988(15) 0.91889(17) 0.0847(9) Uani 1 1 d . . . . .
H25 H 0.3128 0.0522 0.9425 0.102 Uiso 1 1 calc R U . . .
C26 C 0.1099(2) 0.04717(11) 0.93154(13) 0.0546(6) Uani 1 1 d . . . . .
C27 C 0.0857(2) 0.10399(11) 0.98178(12) 0.0514(5) Uani 1 1 d . . . . .
C28 C -0.0829(2) 0.18018(10) 1.02375(13) 0.0539(6) Uani 1 1 d . . . . .
H28A H -0.0482 0.1722 1.0747 0.065 Uiso 1 1 calc R U . . .
H28B H -0.1808 0.1807 1.0213 0.065 Uiso 1 1 calc R U . . .
C29 C -0.03409(19) 0.24851(10) 1.00019(11) 0.0472(5) Uani 1 1 d . . . . .
H29 H 0.0640 0.2458 0.9987 0.057 Uiso 1 1 calc R U . . .
C30 C -0.0964(2) 0.26927(11) 0.92346(12) 0.0582(6) Uani 1 1 d . . . . .
H30A H -0.1007 0.2306 0.8913 0.070 Uiso 1 1 calc R U . . .
H30B H -0.1882 0.2845 0.9268 0.070 Uiso 1 1 calc R U . . .
C31 C -0.0185(2) 0.32365(11) 0.88978(11) 0.0513(5) Uani 1 1 d . . . . .
C32 C 0.1001(3) 0.30919(15) 0.86037(15) 0.0841(9) Uani 1 1 d . . . . .
H32 H 0.1292 0.2651 0.8596 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1765(3) 0.35802(18) 0.83216(18) 0.0997(10) Uani 1 1 d . . . . .
H33 H 0.2568 0.3468 0.8131 0.120 Uiso 1 1 calc R U . . .
C34 C 0.1359(3) 0.42261(17) 0.83195(15) 0.0880(9) Uani 1 1 d . . . . .
H34 H 0.1879 0.4558 0.8130 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0181(3) 0.43830(14) 0.85982(17) 0.0882(9) Uani 1 1 d . . . . .
H35 H -0.0111 0.4824 0.8595 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0579(2) 0.38916(13) 0.88846(15) 0.0716(7) Uani 1 1 d . . . . .
H36 H -0.1382 0.4007 0.9074 0.086 Uiso 1 1 calc R U . . .
C37 C 0.0152(2) 0.30834(10) 1.12042(12) 0.0462(5) Uani 1 1 d . . . . .
C38 C -0.0271(2) 0.35541(11) 1.16932(13) 0.0609(6) Uani 1 1 d . . . . .
H38 H -0.1082 0.3779 1.1577 0.073 Uiso 1 1 calc R U . . .
C39 C 0.0498(3) 0.36898(13) 1.23468(15) 0.0777(8) Uani 1 1 d . . . . .
H39 H 0.0200 0.4007 1.2666 0.093 Uiso 1 1 calc R U . . .
C40 C 0.1702(3) 0.33633(14) 1.25347(15) 0.0806(8) Uani 1 1 d . . . . .
H40 H 0.2228 0.3464 1.2972 0.097 Uiso 1 1 calc R U . . .
C41 C 0.2108(3) 0.28876(12) 1.20642(14) 0.0684(7) Uani 1 1 d . . . . .
H41 H 0.2913 0.2660 1.2189 0.082 Uiso 1 1 calc R U . . .
C42 C 0.1351(2) 0.27393(11) 1.14108(12) 0.0532(6) Uani 1 1 d . . . . .
H42 H 0.1640 0.2408 1.1105 0.064 Uiso 1 1 calc R U . . .
N1 N 0.5598(2) 0.46542(10) 0.90569(12) 0.0703(6) Uani 1 1 d . . . . .
N2 N 0.48301(17) 0.36005(9) 0.98123(10) 0.0550(5) Uani 1 1 d . . . . .
H2A H 0.4415 0.3740 0.9404 0.066 Uiso 1 1 calc R U . . .
N3 N 0.45123(17) 0.18593(9) 1.05135(10) 0.0547(5) Uani 1 1 d . . . . .
H3A H 0.3885 0.1584 1.0355 0.066 Uiso 1 1 calc R U . . .
N4 N 0.0004(2) 0.01591(10) 0.90000(10) 0.0637(5) Uani 1 1 d . . . . .
N5 N -0.04134(16) 0.12559(8) 0.97873(10) 0.0514(5) Uani 1 1 d . . . . .
H5 H -0.1015 0.1064 0.9487 0.062 Uiso 1 1 calc R U . . .
N6 N -0.06026(17) 0.29921(9) 1.05348(10) 0.0567(5) Uani 1 1 d . . . . .
H6 H -0.1277 0.3255 1.0427 0.068 Uiso 1 1 calc R U . . .
O1 O 0.66601(16) 0.37075(8) 1.06319(10) 0.0762(5) Uani 1 1 d . . . . .
O2 O 0.17802(15) 0.12940(8) 1.02256(10) 0.0745(5) 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
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.6(2) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 119.9(2) . . ?
O1 C6 N2 122.6(2) . . ?
O1 C6 C5 121.2(2) . . ?
N2 C6 C5 116.1(2) . . ?
N2 C7 C8 114.25(17) . . ?
N2 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 110.14(17) . . ?
N3 C8 C7 109.80(16) . . ?
C9 C8 C7 111.88(18) . . ?
N3 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
C10 C9 C8 117.68(17) . . ?
C10 C9 H9A 107.9 . . ?
C8 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C8 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C15 C10 C11 117.0(2) . . ?
C15 C10 C9 119.2(2) . . ?
C11 C10 C9 123.7(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 121.7(3) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N3 C16 C17 123.2(2) . . ?
N3 C16 C21 118.8(2) . . ?
C17 C16 C21 117.9(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
N4 C22 C23 123.2(3) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N4 C26 C25 123.0(2) . . ?
N4 C26 C27 116.50(18) . . ?
C25 C26 C27 120.5(2) . . ?
O2 C27 N5 122.5(2) . . ?
O2 C27 C26 121.85(19) . . ?
N5 C27 C26 115.61(19) . . ?
N5 C28 C29 113.53(16) . . ?
N5 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N5 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N6 C29 C28 110.88(17) . . ?
N6 C29 C30 109.84(17) . . ?
C28 C29 C30 112.92(17) . . ?
N6 C29 H29 107.7 . . ?
C28 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C30 C29 113.09(17) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 116.8(2) . . ?
C36 C31 C30 122.9(2) . . ?
C32 C31 C30 120.3(2) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.7(2) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
N6 C37 C38 118.94(19) . . ?
N6 C37 C42 123.22(19) . . ?
C38 C37 C42 117.8(2) . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 118.6(3) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.5(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 120.3(2) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C5 N1 C1 115.9(2) . . ?
C6 N2 C7 121.98(19) . . ?
C6 N2 H2A 119.0 . . ?
C7 N2 H2A 119.0 . . ?
C16 N3 C8 125.11(17) . . ?
C16 N3 H3A 117.4 . . ?
C8 N3 H3A 117.4 . . ?
C22 N4 C26 117.3(2) . . ?
C27 N5 C28 122.95(18) . . ?
C27 N5 H5 118.5 . . ?
C28 N5 H5 118.5 . . ?
C37 N6 C29 124.64(17) . . ?
C37 N6 H6 117.7 . . ?
C29 N6 H6 117.7 . . ?
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 1.350(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.324(3) . ?
C5 C6 1.490(3) . ?
C6 O1 1.226(3) . ?
C6 N2 1.334(3) . ?
C7 N2 1.452(3) . ?
C7 C8 1.531(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.446(3) . ?
C8 C9 1.527(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.509(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.376(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.375(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N4 1.331(3) . ?
C22 C23 1.361(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(3) . ?
C25 H25 0.9300 . ?
C26 N4 1.335(3) . ?
C26 C27 1.495(3) . ?
C27 O2 1.232(2) . ?
C27 N5 1.331(2) . ?
C28 N5 1.452(2) . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N6 1.447(3) . ?
C29 C30 1.529(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.503(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.369(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.370(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N6 1.379(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.396(3) . ?
C38 C39 1.377(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6 0.8600 . ?
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
N1 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 N1 -1.0(4) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
N1 C5 C6 O1 172.8(2) . . . . ?
C4 C5 C6 O1 -6.3(3) . . . . ?
N1 C5 C6 N2 -6.7(3) . . . . ?
C4 C5 C6 N2 174.2(2) . . . . ?
N2 C7 C8 N3 167.52(17) . . . . ?
N2 C7 C8 C9 -69.9(2) . . . . ?
N3 C8 C9 C10 -75.6(2) . . . . ?
C7 C8 C9 C10 161.96(18) . . . . ?
C8 C9 C10 C15 -140.9(2) . . . . ?
C8 C9 C10 C11 39.9(3) . . . . ?
C15 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 178.6(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
C9 C10 C15 C14 -178.8(2) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
N3 C16 C17 C18 -176.0(2) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
N3 C16 C21 C20 176.46(19) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
N4 C22 C23 C24 1.6(5) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 N4 1.1(4) . . . . ?
C24 C25 C26 C27 -178.0(2) . . . . ?
N4 C26 C27 O2 168.3(2) . . . . ?
C25 C26 C27 O2 -12.5(3) . . . . ?
N4 C26 C27 N5 -12.5(3) . . . . ?
C25 C26 C27 N5 166.7(2) . . . . ?
N5 C28 C29 N6 -171.13(17) . . . . ?
N5 C28 C29 C30 65.1(2) . . . . ?
N6 C29 C30 C31 74.4(2) . . . . ?
C28 C29 C30 C31 -161.27(17) . . . . ?
C29 C30 C31 C36 -101.4(3) . . . . ?
C29 C30 C31 C32 76.7(3) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C30 C31 C32 C33 -177.1(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
C30 C31 C36 C35 177.4(2) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
N6 C37 C38 C39 -175.9(2) . . . . ?
C42 C37 C38 C39 2.3(3) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C38 C39 C40 C41 -1.4(4) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C40 C41 C42 C37 1.2(4) . . . . ?
N6 C37 C42 C41 175.3(2) . . . . ?
C38 C37 C42 C41 -2.8(3) . . . . ?
C4 C5 N1 C1 1.9(3) . . . . ?
C6 C5 N1 C1 -177.1(2) . . . . ?
C2 C1 N1 C5 -1.3(4) . . . . ?
O1 C6 N2 C7 5.9(3) . . . . ?
C5 C6 N2 C7 -174.67(17) . . . . ?
C8 C7 N2 C6 -84.9(2) . . . . ?
C17 C16 N3 C8 -11.1(3) . . . . ?
C21 C16 N3 C8 171.19(18) . . . . ?
C9 C8 N3 C16 159.30(18) . . . . ?
C7 C8 N3 C16 -77.1(2) . . . . ?
C23 C22 N4 C26 -1.6(4) . . . . ?
C25 C26 N4 C22 0.2(3) . . . . ?
C27 C26 N4 C22 179.3(2) . . . . ?
O2 C27 N5 C28 -0.9(3) . . . . ?
C26 C27 N5 C28 179.87(18) . . . . ?
C29 C28 N5 C27 71.7(3) . . . . ?
C38 C37 N6 C29 -174.81(19) . . . . ?
C42 C37 N6 C29 7.1(3) . . . . ?
C28 C29 N6 C37 77.0(2) . . . . ?
C30 C29 N6 C37 -157.45(19) . . . . ?
