#------------------------------------------------------------------------------
#$Date: 2020-10-22 02:25:49 +0300 (Thu, 22 Oct 2020) $
#$Revision: 258535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038919.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_4038919
loop_
_publ_author_name
'Chaudhri, Nivedita'
'Zeller, Matthias'
'Brückner, Christian'
_publ_section_title
;
 Stepwise Reduction of Octaethyl-β,β′-dioxochlorin Isomers:
 Access to Structurally and Electronically Diverse Hydroporphyrins
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01989
_journal_year                    2020
_chemical_formula_sum            'C36 H50 N4 O2'
_chemical_formula_weight         570.80
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.6697(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2338(5)
_cell_length_b                   12.1485(5)
_cell_length_c                   24.1749(10)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5157
_cell_measurement_theta_min      2.4760
_cell_volume                     3283.1(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            118903
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10044
_refine_ls_number_restraints     686
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²+2.0301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8875
_reflns_number_total             10044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01989_si_003.cif
_cod_data_source_block           12-(OH)2_7-rac
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038919
_shelx_shelxl_version_number     2018/3
_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   0.969
_shelx_estimated_absorpt_t_max   0.985
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
N1 N 0.7705(4) 0.0315(3) 0.34412(10) 0.0219(7) Uani 0.9166(15) 1 d D U P A 1
C1 C 0.85389(12) 0.00012(11) 0.38754(5) 0.0243(2) Uani 0.9166(15) 1 d D U P A 1
C2 C 0.85752(15) 0.08184(13) 0.43504(6) 0.0242(3) Uani 0.9166(15) 1 d D U P A 1
H2 H 0.921807 0.136628 0.429671 0.029 Uiso 0.9166(15) 1 calc R U P A 1
O1 O 0.88016(12) 0.03835(14) 0.48917(5) 0.0353(3) Uani 0.9166(15) 1 d D U P A 1
H1 H 0.946920 0.006608 0.492307 0.053 Uiso 0.4583(7) 1 calc R U P A 3
H1C H 0.829618 -0.010776 0.494025 0.053 Uiso 0.4583(7) 1 calc R U P A 4
C3 C 0.73617(15) 0.14106(13) 0.42367(6) 0.0217(3) Uani 0.9166(15) 1 d D U P A 1
C4 C 0.7071(2) 0.11405(18) 0.36205(7) 0.0215(4) Uani 0.9166(15) 1 d D U P A 1
C21 C 0.63911(14) 0.09151(14) 0.45707(6) 0.0267(3) Uani 0.9166(15) 1 d D U P A
1
H21A H 0.664755 0.100916 0.497157 0.032 Uiso 0.9166(15) 1 calc R U P A 1
H21B H 0.564515 0.134286 0.448629 0.032 Uiso 0.9166(15) 1 calc R U P A 1
C22 C 0.61093(17) -0.03002(15) 0.44621(7) 0.0345(4) Uani 0.9166(15) 1 d D U P A
1
H22A H 0.584996 -0.040794 0.406679 0.052 Uiso 0.9166(15) 1 calc R U P A 1
H22B H 0.546965 -0.053117 0.468451 0.052 Uiso 0.9166(15) 1 calc R U P A 1
H22C H 0.682735 -0.074124 0.456542 0.052 Uiso 0.9166(15) 1 calc R U P A 1
C23 C 0.74561(16) 0.26499(13) 0.43640(7) 0.0286(3) Uani 0.9166(15) 1 d D U P A
1
H23A H 0.664455 0.297280 0.430365 0.034 Uiso 0.9166(15) 1 calc R U P A 1
H23B H 0.773711 0.274175 0.476249 0.034 Uiso 0.9166(15) 1 calc R U P A 1
C24 C 0.8275(2) 0.33005(17) 0.40261(9) 0.0425(4) Uani 0.9166(15) 1 d D U P A 1
H24A H 0.801222 0.321726 0.362964 0.064 Uiso 0.9166(15) 1 calc R U P A 1
H24B H 0.909574 0.302589 0.410121 0.064 Uiso 0.9166(15) 1 calc R U P A 1
H24C H 0.824921 0.407998 0.412863 0.064 Uiso 0.9166(15) 1 calc R U P A 1
C5 C 0.61486(14) 0.16993(13) 0.32924(6) 0.0226(3) Uani 0.9166(15) 1 d D U P A 1
H5 H 0.571688 0.223445 0.347816 0.027 Uiso 0.9166(15) 1 calc R U P A 1
C6 C 0.58092(13) 0.15575(13) 0.27403(7) 0.0203(3) Uani 0.9166(15) 1 d D U P A 1
N2 N 0.6252(3) 0.08197(18) 0.23839(8) 0.0207(6) Uani 0.9166(15) 1 d D U P A 1
H2N H 0.676747 0.030116 0.249562 0.025 Uiso 0.9166(15) 1 calc R U P A 1
C7 C 0.48629(12) 0.22345(11) 0.24028(6) 0.0215(3) Uani 0.9166(15) 1 d D U P A 1
H7 H 0.405995 0.191097 0.244841 0.026 Uiso 0.9166(15) 1 calc R U P A 1
O2 O 0.48539(14) 0.33491(12) 0.25567(6) 0.0288(3) Uani 0.9166(15) 1 d D U P A 1
H2A H 0.423562 0.348196 0.271415 0.043 Uiso 0.9166(15) 1 calc R U P A 1
C8 C 0.51452(13) 0.20526(12) 0.17918(6) 0.0205(3) Uani 0.9166(15) 1 d D U P A 1
C9 C 0.58176(11) 0.09614(11) 0.18345(5) 0.0211(2) Uani 0.9166(15) 1 d D U P A 1
C25 C 0.59791(14) 0.29636(13) 0.16068(7) 0.0271(3) Uani 0.9166(15) 1 d D U P A
1
H25A H 0.615204 0.280312 0.122131 0.033 Uiso 0.9166(15) 1 calc R U P A 1
H25B H 0.554075 0.367125 0.159972 0.033 Uiso 0.9166(15) 1 calc R U P A 1
C26 C 0.71665(15) 0.31130(14) 0.19626(8) 0.0332(3) Uani 0.9166(15) 1 d D U P A
1
H26A H 0.759777 0.241087 0.198975 0.050 Uiso 0.9166(15) 1 calc R U P A 1
H26B H 0.701510 0.335895 0.233533 0.050 Uiso 0.9166(15) 1 calc R U P A 1
H26C H 0.764964 0.366523 0.179137 0.050 Uiso 0.9166(15) 1 calc R U P A 1
C27 C 0.39958(14) 0.20248(14) 0.13888(7) 0.0285(3) Uani 0.9166(15) 1 d D U P A
1
H27A H 0.357093 0.273282 0.141948 0.034 Uiso 0.9166(15) 1 calc R U P A 1
H27B H 0.422631 0.197215 0.100485 0.034 Uiso 0.9166(15) 1 calc R U P A 1
C28 C 0.31273(15) 0.10946(17) 0.14770(8) 0.0361(4) Uani 0.9166(15) 1 d D U P A
1
H28A H 0.244132 0.113774 0.119403 0.054 Uiso 0.9166(15) 1 calc R U P A 1
H28B H 0.284909 0.116133 0.184720 0.054 Uiso 0.9166(15) 1 calc R U P A 1
H28C H 0.353211 0.038578 0.144661 0.054 Uiso 0.9166(15) 1 calc R U P A 1
N1B N 0.777(6) 0.041(4) 0.3423(11) 0.023(3) Uani 0.0834(15) 1 d D U P A -2
C1B C 0.85389(12) 0.00012(11) 0.38754(5) 0.0243(2) Uani 0.0834(15) 1 d D U P A
-2
C2B C 0.8072(16) 0.0679(13) 0.4378(6) 0.030(2) Uani 0.0834(15) 1 d D U P A -2
H2B H 0.752654 0.018823 0.456933 0.036 Uiso 0.0834(15) 1 calc R U P A -2
O1B O 0.9081(14) 0.0932(14) 0.4767(6) 0.037(3) Uani 0.0834(15) 1 d D U P A -2
H1B H 0.960789 0.124848 0.460119 0.056 Uiso 0.0834(15) 1 calc R U P A -2
C3B C 0.7346(15) 0.1656(13) 0.4144(7) 0.027(2) Uani 0.0834(15) 1 d D U P A -2
C4B C 0.710(3) 0.126(2) 0.3543(7) 0.023(2) Uani 0.0834(15) 1 d D U P A -2
C21B C 0.6155(14) 0.1888(16) 0.4402(6) 0.033(2) Uani 0.0834(15) 1 d D U P A -2
H21C H 0.572223 0.248781 0.419073 0.040 Uiso 0.0834(15) 1 calc R U P A -2
H21D H 0.564688 0.122096 0.436309 0.040 Uiso 0.0834(15) 1 calc R U P A -2
C22B C 0.633(2) 0.221(2) 0.5017(7) 0.045(4) Uani 0.0834(15) 1 d D U P A -2
H22D H 0.674684 0.161602 0.523118 0.068 Uiso 0.0834(15) 1 calc R U P A -2
H22E H 0.555377 0.234266 0.515377 0.068 Uiso 0.0834(15) 1 calc R U P A -2
H22F H 0.681597 0.288452 0.505870 0.068 Uiso 0.0834(15) 1 calc R U P A -2
C23B C 0.8028(16) 0.2763(14) 0.4179(8) 0.032(2) Uani 0.0834(15) 1 d D U P A -2
H23C H 0.747726 0.336021 0.404079 0.038 Uiso 0.0834(15) 1 calc R U P A -2
H23D H 0.830392 0.292264 0.457276 0.038 Uiso 0.0834(15) 1 calc R U P A -2
C24B C 0.910(2) 0.275(2) 0.3842(12) 0.060(5) Uani 0.0834(15) 1 d D U P A -2
H24D H 0.885340 0.300248 0.346309 0.090 Uiso 0.0834(15) 1 calc R U P A -2
H24E H 0.941082 0.199572 0.382900 0.090 Uiso 0.0834(15) 1 calc R U P A -2
H24F H 0.972308 0.323469 0.401573 0.090 Uiso 0.0834(15) 1 calc R U P A -2
C5B C 0.6474(17) 0.1983(15) 0.3153(6) 0.026(2) Uani 0.0834(15) 1 d D U P A -2
H5B H 0.634461 0.270602 0.328352 0.031 Uiso 0.0834(15) 1 calc R U P A -2
C6B C 0.6046(18) 0.1786(14) 0.2632(6) 0.024(2) Uani 0.0834(15) 1 d D U P A -2
N2B N 0.610(4) 0.0766(19) 0.2391(7) 0.017(2) Uani 0.0834(15) 1 d D U P A -2
H2NB H 0.628410 0.013303 0.255506 0.021 Uiso 0.0834(15) 1 calc R U P A -2
C7B C 0.5481(15) 0.2567(12) 0.2188(6) 0.031(2) Uani 0.0834(15) 1 d D U P A -2
H7B H 0.615966 0.290225 0.200929 0.037 Uiso 0.0834(15) 1 calc R U P A -2
O2B O 0.480(3) 0.3442(19) 0.2353(9) 0.058(5) Uani 0.0834(15) 1 d D U P A -2
H2OB H 0.414409 0.320652 0.244144 0.088 Uiso 0.0834(15) 1 calc DR U P A -2
C8B C 0.4825(13) 0.1804(13) 0.1744(6) 0.0304(19) Uani 0.0834(15) 1 d D U P A -2
C9B C 0.58176(11) 0.09614(11) 0.18345(5) 0.0211(2) Uani 0.0834(15) 1 d D U P A
-2
C25B C 0.4647(16) 0.2250(16) 0.1152(6) 0.038(2) Uani 0.0834(15) 1 d D U P A -2
H25C H 0.426249 0.167609 0.090401 0.046 Uiso 0.0834(15) 1 calc R U P A -2
H25D H 0.409928 0.289001 0.114167 0.046 Uiso 0.0834(15) 1 calc R U P A -2
C26B C 0.580(2) 0.260(2) 0.0935(12) 0.064(6) Uani 0.0834(15) 1 d D U P A -2
H26D H 0.617888 0.317571 0.117453 0.096 Uiso 0.0834(15) 1 calc R U P A -2
H26E H 0.563600 0.287848 0.055557 0.096 Uiso 0.0834(15) 1 calc R U P A -2
H26F H 0.633980 0.196254 0.093492 0.096 Uiso 0.0834(15) 1 calc R U P A -2
C27B C 0.3616(15) 0.1336(18) 0.1891(9) 0.045(3) Uani 0.0834(15) 1 d D U P A -2
H27C H 0.305740 0.196206 0.191085 0.054 Uiso 0.0834(15) 1 calc R U P A -2
H27D H 0.328976 0.086371 0.157806 0.054 Uiso 0.0834(15) 1 calc R U P A -2
C28B C 0.360(3) 0.068(3) 0.2418(13) 0.083(8) Uani 0.0834(15) 1 d D U P A -2
H28D H 0.313916 0.107584 0.267791 0.124 Uiso 0.0834(15) 1 calc R U P A -2
H28E H 0.442322 0.057534 0.258720 0.124 Uiso 0.0834(15) 1 calc R U P A -2
H28F H 0.323322 -0.003946 0.233265 0.124 Uiso 0.0834(15) 1 calc R U P A -2
C10 C 0.60177(12) 0.02783(11) 0.14090(5) 0.0238(2) Uani 1 1 d . . . . .
H10 H 0.568267 0.049689 0.104961 0.029 Uiso 1 1 calc R U . A 1
C11 C 0.66738(12) -0.07317(11) 0.14388(5) 0.0219(2) Uani 1 1 d . . . . .
C12 C 0.67872(13) -0.14512(12) 0.09648(5) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.74834(13) -0.23170(12) 0.11618(5) 0.0261(3) Uani 1 1 d . . . . .
C14 C 0.77807(12) -0.21170(11) 0.17521(5) 0.0223(2) Uani 1 1 d . . . . .
C15 C 0.85393(12) -0.27654(11) 0.20980(5) 0.0235(2) Uani 1 1 d . . . . .
H15 H 0.880727 -0.342342 0.193791 0.028 Uiso 1 1 calc R U . . .
C16 C 0.89644(11) -0.25799(10) 0.26532(5) 0.0216(2) Uani 1 1 d . . . . .
C17 C 0.98130(12) -0.32149(11) 0.29932(6) 0.0245(3) Uani 1 1 d . . . . .
C18 C 1.00240(12) -0.26805(12) 0.35019(6) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.93093(12) -0.17151(11) 0.34744(5) 0.0231(2) Uani 1 1 d . . . . .
C20 C 0.92574(13) -0.09032(12) 0.38899(6) 0.0265(3) Uani 1 1 d . . . . .
H20 H 0.978595 -0.099979 0.421807 0.032 Uiso 1 1 calc R U . A 1
C29 C 0.62582(16) -0.12313(14) 0.03786(6) 0.0334(3) Uani 1 1 d . . . . .
H29A H 0.543462 -0.094616 0.038688 0.040 Uiso 1 1 calc R U . . .
H29B H 0.620834 -0.193273 0.016916 0.040 Uiso 1 1 calc R U . . .
C30 C 0.69825(19) -0.04102(17) 0.00772(7) 0.0454(4) Uani 1 1 d . . . . .
H30A H 0.659780 -0.029393 -0.029998 0.068 Uiso 1 1 calc R U . . .
H30B H 0.779268 -0.069711 0.005799 0.068 Uiso 1 1 calc R U . . .
H30C H 0.702446 0.029045 0.027911 0.068 Uiso 1 1 calc R U . . .
C31 C 0.78755(17) -0.33102(13) 0.08580(7) 0.0360(3) Uani 1 1 d . . . . .
H31A H 0.873856 -0.343743 0.096347 0.043 Uiso 1 1 calc R U . . .
H31B H 0.776514 -0.316549 0.045317 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7181(2) -0.43467(15) 0.09839(9) 0.0474(4) Uani 1 1 d . . . . .
H32A H 0.633512 -0.425079 0.084926 0.071 Uiso 1 1 calc R U . . .
H32B H 0.725503 -0.447489 0.138605 0.071 Uiso 1 1 calc R U . . .
H32C H 0.750573 -0.497921 0.079710 0.071 Uiso 1 1 calc R U . . .
C33 C 1.03261(14) -0.42869(12) 0.28222(7) 0.0318(3) Uani 1 1 d . . . . .
H33A H 1.109445 -0.442285 0.304932 0.038 Uiso 1 1 calc R U . . .
H33B H 1.049062 -0.424084 0.242800 0.038 Uiso 1 1 calc R U . . .
C34 C 0.9488(2) -0.52354(15) 0.28926(12) 0.0605(7) Uani 1 1 d . . . . .
H34A H 0.874550 -0.512682 0.264978 0.091 Uiso 1 1 calc R U . . .
H34B H 0.930553 -0.527089 0.328040 0.091 Uiso 1 1 calc R U . . .
H34C H 0.986716 -0.592453 0.279347 0.091 Uiso 1 1 calc R U . . .
C35 C 1.08150(13) -0.30462(14) 0.40059(7) 0.0324(3) Uani 1 1 d . . . . .
H35A H 1.122599 -0.239605 0.418230 0.039 Uiso 1 1 calc R U . . .
H35B H 1.143488 -0.355056 0.388833 0.039 Uiso 1 1 calc R U . . .
C36 C 1.01233(18) -0.36284(19) 0.44314(8) 0.0479(5) Uani 1 1 d . . . . .
H36A H 0.972700 -0.428140 0.426136 0.072 Uiso 1 1 calc R U . . .
H36B H 0.952080 -0.312709 0.455627 0.072 Uiso 1 1 calc R U . . .
H36C H 1.067704 -0.385125 0.475051 0.072 Uiso 1 1 calc R U . . .
N3 N 0.72524(10) -0.11426(9) 0.19108(4) 0.0207(2) Uani 1 1 d . . . . .
N4 N 0.86712(10) -0.16869(9) 0.29634(4) 0.0213(2) Uani 1 1 d . . . . .
H4N H 0.815020 -0.117432 0.284937 0.026 Uiso 1 1 calc R U . . .
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
C4 N1 C1 107.70(18) . . ?
C20 C1 N1 126.47(15) . . ?
C20 C1 C2 122.52(12) . . ?
N1 C1 C2 111.01(14) . . ?
O1 C2 C1 116.51(13) . . ?
O1 C2 C3 114.54(14) . . ?
C1 C2 C3 102.33(12) . . ?
O1 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
H1 O1 C2 109.5 . . ?
H1C O1 C2 109.5 . . ?
H1 O1 H1 0.0 . . ?
C2 O1 H1 109.5 . . ?
H1C O1 H1C 0.0 . . ?
C2 O1 H1C 109.5 . . ?
C4 C3 C23 114.14(14) . . ?
C4 C3 C21 109.40(15) . . ?
C23 C3 C21 108.41(13) . . ?
C4 C3 C2 100.01(13) . . ?
C23 C3 C2 112.26(14) . . ?
C21 C3 C2 112.52(13) . . ?
N1 C4 C5 124.50(17) . . ?
N1 C4 C3 114.22(16) . . ?
C5 C4 C3 121.18(16) . . ?
C22 C21 C3 115.65(13) . . ?
C22 C21 H21A 108.4 . . ?
C3 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C3 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 115.92(15) . . ?
C24 C23 H23A 108.3 . . ?
C3 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C3 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C5 C4 127.40(15) . . ?
C6 C5 H5 116.3 . . ?
C4 C5 H5 116.3 . . ?
C5 C6 N2 127.95(15) . . ?
C5 C6 C7 124.89(13) . . ?
N2 C6 C7 107.15(14) . . ?
C6 N2 C9 114.08(18) . . ?
C6 N2 H2N 123.0 . . ?
C9 N2 H2N 123.0 . . ?
O2 C7 C6 113.78(13) . . ?
O2 C7 C8 113.31(12) . . ?
C6 C7 C8 103.65(11) . . ?
O2 C7 H7 108.6 . . ?
C6 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C7 O2 H2A 109.5 . . ?
C9 C8 C27 113.77(13) . . ?
C9 C8 C25 109.40(11) . . ?
C27 C8 C25 109.11(12) . . ?
C9 C8 C7 101.84(11) . . ?
C27 C8 C7 111.52(12) . . ?
C25 C8 C7 111.05(13) . . ?
C10 C9 N2 125.72(14) . . ?
C10 C9 C8 126.75(12) . . ?
N2 C9 C8 107.43(13) . . ?
C26 C25 C8 116.35(13) . . ?
C26 C25 H25A 108.2 . . ?
C8 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C8 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C8 115.91(13) . . ?
C28 C27 H27A 108.3 . . ?
C8 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C8 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4B N1B C1B 114.9(16) . . ?
C20 C1B N1B 128.1(10) . . ?
C20 C1B C2B 129.3(5) . . ?
N1B C1B C2B 100.8(12) . . ?
O1B C2B C3B 116.0(14) . . ?
O1B C2B C1B 108.2(12) . . ?
C3B C2B C1B 108.9(10) . . ?
O1B C2B H2B 107.8 . . ?
C3B C2B H2B 107.8 . . ?
C1B C2B H2B 107.8 . . ?
C2B O1B H1B 109.5 . . ?
C2B C3B C4B 98.6(11) . . ?
C2B C3B C23B 114.5(14) . . ?
C4B C3B C23B 111.4(17) . . ?
C2B C3B C21B 116.4(14) . . ?
C4B C3B C21B 110.9(16) . . ?
C23B C3B C21B 105.2(13) . . ?
N1B C4B C5B 126.2(18) . . ?
N1B C4B C3B 113.3(14) . . ?
C5B C4B C3B 118.0(15) . . ?
C22B C21B C3B 113.5(14) . . ?
C22B C21B H21C 108.9 . . ?
C3B C21B H21C 108.9 . . ?
C22B C21B H21D 108.9 . . ?
C3B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C3B 112.0(15) . . ?
C24B C23B H23C 109.2 . . ?
C3B C23B H23C 109.2 . . ?
C24B C23B H23D 109.2 . . ?
C3B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C6B C5B C4B 129.0(15) . . ?
C6B C5B H5B 115.5 . . ?
C4B C5B H5B 115.5 . . ?
C5B C6B N2B 122.6(14) . . ?
C5B C6B C7B 130.1(14) . . ?
N2B C6B C7B 107.3(12) . . ?
C9B N2B C6B 104.1(14) . . ?
C9B N2B H2NB 128.0 . . ?
C6B N2B H2NB 128.0 . . ?
O2B C7B C6B 118.4(15) . . ?
O2B C7B C8B 114.9(15) . . ?
C6B C7B C8B 104.6(11) . . ?
O2B C7B H7B 106.0 . . ?
C6B C7B H7B 106.0 . . ?
C8B C7B H7B 106.0 . . ?
C7B O2B H2OB 109.5 . . ?
C9B C8B C25B 113.8(12) . . ?
C9B C8B C27B 111.7(12) . . ?
C25B C8B C27B 108.0(13) . . ?
C9B C8B C7B 90.6(9) . . ?
C25B C8B C7B 116.6(13) . . ?
C27B C8B C7B 115.4(14) . . ?
C10 C9B N2B 126.6(9) . . ?
C10 C9B C8B 118.6(6) . . ?
N2B C9B C8B 110.9(14) . . ?
C26B C25B C8B 112.8(16) . . ?
C26B C25B H25C 109.0 . . ?
C8B C25B H25C 109.0 . . ?
C26B C25B H25D 109.0 . . ?
C8B C25B H25D 109.0 . . ?
H25C C25B H25D 107.8 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C8B 118.2(18) . . ?
C28B C27B H27C 107.8 . . ?
C8B C27B H27C 107.8 . . ?
C28B C27B H27D 107.8 . . ?
C8B C27B H27D 107.8 . . ?
H27C C27B H27D 107.1 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C9B C10 C11 127.56(12) . . ?
C9 C10 C11 127.56(12) . . ?
C9 C10 H10 116.2 . . ?
C11 C10 H10 116.2 . . ?
N3 C11 C10 124.20(11) . . ?
N3 C11 C12 111.73(12) . . ?
C10 C11 C12 124.06(12) . . ?
C13 C12 C11 106.21(12) . . ?
C13 C12 C29 128.53(13) . . ?
C11 C12 C29 125.23(13) . . ?
C12 C13 C14 106.33(12) . . ?
C12 C13 C31 129.29(13) . . ?
C14 C13 C31 124.37(13) . . ?
C15 C14 N3 124.86(12) . . ?
C15 C14 C13 124.59(12) . . ?
N3 C14 C13 110.43(11) . . ?
C14 C15 C16 128.44(12) . . ?
C14 C15 H15 115.8 . . ?
C16 C15 H15 115.8 . . ?
N4 C16 C15 124.92(12) . . ?
N4 C16 C17 107.17(11) . . ?
C15 C16 C17 127.82(12) . . ?
C18 C17 C16 107.68(12) . . ?
C18 C17 C33 127.83(13) . . ?
C16 C17 C33 124.45(13) . . ?
C17 C18 C19 107.36(12) . . ?
C17 C18 C35 127.93(13) . . ?
C19 C18 C35 124.68(13) . . ?
N4 C19 C20 124.78(12) . . ?
N4 C19 C18 107.88(11) . . ?
C20 C19 C18 127.33(12) . . ?
C1B C20 C19 127.65(13) . . ?
C1 C20 C19 127.65(13) . . ?
C1 C20 H20 116.2 . . ?
C19 C20 H20 116.2 . . ?
C12 C29 C30 112.83(14) . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
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 . . ?
C13 C31 C32 112.62(14) . . ?
C13 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C13 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 111.78(13) . . ?
C17 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C17 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.62(13) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 N3 C14 105.27(10) . . ?
C19 N4 C16 109.89(11) . . ?
C19 N4 H4N 125.1 . . ?
C16 N4 H4N 125.1 . . ?
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 C4 1.328(2) . ?
N1 C1 1.390(2) . ?
C1 C20 1.3617(19) . ?
C1 C2 1.515(2) . ?
C2 O1 1.4107(19) . ?
C2 C3 1.542(2) . ?
C2 H2 1.0000 . ?
O1 H1 0.8400 . ?
O1 H1C 0.8400 . ?
O1 H1 0.8400 . ?
O1 H1C 0.8400 . ?
C3 C4 1.529(2) . ?
C3 C23 1.538(2) . ?
C3 C21 1.542(2) . ?
C4 C5 1.414(2) . ?
C21 C22 1.527(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.512(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 C6 1.362(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.370(3) . ?
C6 C7 1.517(2) . ?
N2 C9 1.380(2) . ?
N2 H2N 0.8800 . ?
C7 O2 1.4046(19) . ?
C7 C8 1.557(2) . ?
C7 H7 1.0000 . ?
O2 H2A 0.8400 . ?
C8 C9 1.5242(19) . ?
C8 C27 1.539(2) . ?
C8 C25 1.544(2) . ?
C9 C10 1.3576(18) . ?
C25 C26 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.522(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1B C4B 1.332(17) . ?
N1B C1B 1.412(17) . ?
C1B C20 1.3617(19) . ?
C1B C2B 1.599(13) . ?
C2B O1B 1.433(15) . ?
C2B C3B 1.518(16) . ?
C2B H2B 1.0000 . ?
O1B H1B 0.8400 . ?
C3B C4B 1.530(16) . ?
C3B C23B 1.546(16) . ?
C3B C21B 1.557(15) . ?
C4B C5B 1.421(16) . ?
C21B C22B 1.530(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.519(18) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C5B C6B 1.325(14) . ?
C5B H5B 0.9500 . ?
C6B N2B 1.374(17) . ?
C6B C7B 1.523(15) . ?
N2B C9B 1.372(16) . ?
N2B H2NB 0.8800 . ?
C7B O2B 1.390(16) . ?
C7B C8B 1.549(16) . ?
C7B H7B 1.0000 . ?
O2B H2OB 0.8400 . ?
C8B C9B 1.513(14) . ?
C8B C25B 1.525(15) . ?
C8B C27B 1.545(16) . ?
C9B C10 1.3576(18) . ?
C25B C26B 1.506(18) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.506(18) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C10 C11 1.4294(19) . ?
C10 H10 0.9500 . ?
C11 N3 1.3516(16) . ?
C11 C12 1.4568(18) . ?
C12 C13 1.368(2) . ?
C12 C29 1.5054(19) . ?
C13 C14 1.4536(18) . ?
C13 C31 1.501(2) . ?
C14 C15 1.3803(19) . ?
C14 N3 1.3950(16) . ?
C15 C16 1.3978(18) . ?
C15 H15 0.9500 . ?
C16 N4 1.3771(16) . ?
C16 C17 1.4230(18) . ?
C17 C18 1.390(2) . ?
C17 C33 1.4988(19) . ?
C18 C19 1.4191(18) . ?
C18 C35 1.5024(19) . ?
C19 N4 1.3661(16) . ?
C19 C20 1.4131(19) . ?
C20 H20 0.9500 . ?
C29 C30 1.518(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.528(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.508(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.523(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N4 H4N 0.8800 . ?
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
C4 N1 C1 C20 170.8(2) . . . . ?
C4 N1 C1 C2 -9.9(5) . . . . ?
C20 C1 C2 O1 -35.0(2) . . . . ?
N1 C1 C2 O1 145.6(3) . . . . ?
C20 C1 C2 C3 -160.74(14) . . . . ?
N1 C1 C2 C3 19.9(3) . . . . ?
C1 C2 O1 H1 59.8 . . . . ?
C3 C2 O1 H1 179.2 . . . . ?
C1 C2 O1 H1C -55.6 . . . . ?
C3 C2 O1 H1C 63.7 . . . . ?
O1 C2 C3 C4 -147.17(16) . . . . ?
C1 C2 C3 C4 -20.15(16) . . . . ?
O1 C2 C3 C23 91.44(18) . . . . ?
C1 C2 C3 C23 -141.55(13) . . . . ?
O1 C2 C3 C21 -31.18(19) . . . . ?
C1 C2 C3 C21 95.84(14) . . . . ?
C1 N1 C4 C5 178.5(3) . . . . ?
C1 N1 C4 C3 -5.1(5) . . . . ?
C23 C3 C4 N1 137.0(3) . . . . ?
C21 C3 C4 N1 -101.4(3) . . . . ?
C2 C3 C4 N1 16.9(4) . . . . ?
C23 C3 C4 C5 -46.5(3) . . . . ?
C21 C3 C4 C5 75.1(2) . . . . ?
C2 C3 C4 C5 -166.6(2) . . . . ?
C4 C3 C21 C22 50.62(19) . . . . ?
C23 C3 C21 C22 175.66(14) . . . . ?
C2 C3 C21 C22 -59.59(18) . . . . ?
C4 C3 C23 C24 -51.6(2) . . . . ?
C21 C3 C23 C24 -173.80(15) . . . . ?
C2 C3 C23 C24 61.29(19) . . . . ?
N1 C4 C5 C6 -5.1(5) . . . . ?
C3 C4 C5 C6 178.74(18) . . . . ?
C4 C5 C6 N2 2.5(4) . . . . ?
C4 C5 C6 C7 -175.91(19) . . . . ?
C5 C6 N2 C9 -172.99(19) . . . . ?
C7 C6 N2 C9 5.7(3) . . . . ?
C5 C6 C7 O2 36.5(2) . . . . ?
N2 C6 C7 O2 -142.2(2) . . . . ?
C5 C6 C7 C8 160.00(16) . . . . ?
N2 C6 C7 C8 -18.7(2) . . . . ?
O2 C7 C8 C9 147.23(12) . . . . ?
C6 C7 C8 C9 23.43(14) . . . . ?
O2 C7 C8 C27 -91.07(16) . . . . ?
C6 C7 C8 C27 145.12(13) . . . . ?
O2 C7 C8 C25 30.86(17) . . . . ?
C6 C7 C8 C25 -92.95(13) . . . . ?
C6 N2 C9 C10 -172.96(18) . . . . ?
C6 N2 C9 C8 10.4(3) . . . . ?
C27 C8 C9 C10 42.2(2) . . . . ?
C25 C8 C9 C10 -80.05(18) . . . . ?
C7 C8 C9 C10 162.38(13) . . . . ?
C27 C8 C9 N2 -141.2(2) . . . . ?
C25 C8 C9 N2 96.5(2) . . . . ?
C7 C8 C9 N2 -21.1(2) . . . . ?
C9 C8 C25 C26 -55.21(18) . . . . ?
C27 C8 C25 C26 179.74(14) . . . . ?
C7 C8 C25 C26 56.41(17) . . . . ?
C9 C8 C27 C28 51.61(18) . . . . ?
C25 C8 C27 C28 174.08(14) . . . . ?
C7 C8 C27 C28 -62.88(18) . . . . ?
C4B N1B C1B C20 175(3) . . . . ?
C4B N1B C1B C2B 9(6) . . . . ?
C20 C1B C2B O1B 50.3(16) . . . . ?
N1B C1B C2B O1B -144(4) . . . . ?
C20 C1B C2B C3B 177.1(8) . . . . ?
N1B C1B C2B C3B -17(4) . . . . ?
O1B C2B C3B C4B 140.1(19) . . . . ?
C1B C2B C3B C4B 17.9(19) . . . . ?
O1B C2B C3B C23B 22(2) . . . . ?
C1B C2B C3B C23B -100.5(14) . . . . ?
O1B C2B C3B C21B -101.4(18) . . . . ?
C1B C2B C3B C21B 136.3(14) . . . . ?
C1B N1B C4B C5B 164(4) . . . . ?
C1B N1B C4B C3B 3(7) . . . . ?
C2B C3B C4B N1B -13(5) . . . . ?
C23B C3B C4B N1B 107(4) . . . . ?
C21B C3B C4B N1B -136(4) . . . . ?
C2B C3B C4B C5B -177(3) . . . . ?
C23B C3B C4B C5B -56(3) . . . . ?
C21B C3B C4B C5B 61(3) . . . . ?
C2B C3B C21B C22B 65(2) . . . . ?
C4B C3B C21B C22B 176.2(18) . . . . ?
C23B C3B C21B C22B -63(2) . . . . ?
C2B C3B C23B C24B 62(2) . . . . ?
C4B C3B C23B C24B -48(2) . . . . ?
C21B C3B C23B C24B -168.6(18) . . . . ?
N1B C4B C5B C6B 27(6) . . . . ?
C3B C4B C5B C6B -172(2) . . . . ?
C4B C5B C6B N2B 4(5) . . . . ?
C4B C5B C6B C7B -173(3) . . . . ?
C5B C6B N2B C9B -167(2) . . . . ?
C7B C6B N2B C9B 10(4) . . . . ?
C5B C6B C7B O2B -34(3) . . . . ?
N2B C6B C7B O2B 149(3) . . . . ?
C5B C6B C7B C8B -163(2) . . . . ?
N2B C6B C7B C8B 20(3) . . . . ?
O2B C7B C8B C9B -168.2(16) . . . . ?
C6B C7B C8B C9B -36.7(14) . . . . ?
O2B C7B C8B C25B 75(2) . . . . ?
C6B C7B C8B C25B -153.8(15) . . . . ?
O2B C7B C8B C27B -54(2) . . . . ?
C6B C7B C8B C27B 77.8(17) . . . . ?
C6B N2B C9B C10 163.4(15) . . . . ?
C6B N2B C9B C8B -39(3) . . . . ?
C25B C8B C9B C10 -33.5(14) . . . . ?
C27B C8B C9B C10 89.1(12) . . . . ?
C7B C8B C9B C10 -153.1(7) . . . . ?
C25B C8B C9B N2B 167(2) . . . . ?
C27B C8B C9B N2B -70(2) . . . . ?
C7B C8B C9B N2B 48(2) . . . . ?
C9B C8B C25B C26B -48(2) . . . . ?
C27B C8B C25B C26B -172.7(19) . . . . ?
C7B C8B C25B C26B 56(2) . . . . ?
C9B C8B C27B C28B 44(3) . . . . ?
C25B C8B C27B C28B 170(2) . . . . ?
C7B C8B C27B C28B -57(3) . . . . ?
N2B C9B C10 C11 -7(2) . . . . ?
C8B C9B C10 C11 -162.8(7) . . . . ?
N2 C9 C10 C11 2.2(3) . . . . ?
C8 C9 C10 C11 178.10(13) . . . . ?
C9B C10 C11 N3 -3.0(2) . . . . ?
C9 C10 C11 N3 -3.0(2) . . . . ?
C9B C10 C11 C12 176.20(14) . . . . ?
C9 C10 C11 C12 176.20(14) . . . . ?
N3 C11 C12 C13 -1.21(16) . . . . ?
C10 C11 C12 C13 179.53(13) . . . . ?
N3 C11 C12 C29 -179.48(13) . . . . ?
C10 C11 C12 C29 1.3(2) . . . . ?
C11 C12 C13 C14 0.22(15) . . . . ?
C29 C12 C13 C14 178.42(14) . . . . ?
C11 C12 C13 C31 179.06(15) . . . . ?
C29 C12 C13 C31 -2.7(3) . . . . ?
C12 C13 C14 C15 -175.50(13) . . . . ?
C31 C13 C14 C15 5.6(2) . . . . ?
C12 C13 C14 N3 0.78(16) . . . . ?
C31 C13 C14 N3 -178.13(14) . . . . ?
N3 C14 C15 C16 -2.5(2) . . . . ?
C13 C14 C15 C16 173.24(13) . . . . ?
C14 C15 C16 N4 1.0(2) . . . . ?
C14 C15 C16 C17 -175.09(14) . . . . ?
N4 C16 C17 C18 -0.67(15) . . . . ?
C15 C16 C17 C18 175.95(13) . . . . ?
N4 C16 C17 C33 177.20(13) . . . . ?
C15 C16 C17 C33 -6.2(2) . . . . ?
C16 C17 C18 C19 -0.21(15) . . . . ?
C33 C17 C18 C19 -177.99(14) . . . . ?
C16 C17 C18 C35 177.60(14) . . . . ?
C33 C17 C18 C35 -0.2(2) . . . . ?
C17 C18 C19 N4 1.03(15) . . . . ?
C35 C18 C19 N4 -176.87(13) . . . . ?
C17 C18 C19 C20 -178.15(14) . . . . ?
C35 C18 C19 C20 4.0(2) . . . . ?
N1B C1B C20 C19 -8(4) . . . . ?
C2B C1B C20 C19 154.4(9) . . . . ?
N1 C1 C20 C19 -0.4(4) . . . . ?
C2 C1 C20 C19 -179.62(14) . . . . ?
N4 C19 C20 C1B 3.9(2) . . . . ?
C18 C19 C20 C1B -177.08(15) . . . . ?
N4 C19 C20 C1 3.9(2) . . . . ?
C18 C19 C20 C1 -177.08(15) . . . . ?
C13 C12 C29 C30 -99.22(19) . . . . ?
C11 C12 C29 C30 78.7(2) . . . . ?
C12 C13 C31 C32 -104.07(19) . . . . ?
C14 C13 C31 C32 74.6(2) . . . . ?
C18 C17 C33 C34 96.5(2) . . . . ?
C16 C17 C33 C34 -80.9(2) . . . . ?
C17 C18 C35 C36 -97.1(2) . . . . ?
C19 C18 C35 C36 80.3(2) . . . . ?
C10 C11 N3 C14 -179.09(12) . . . . ?
C12 C11 N3 C14 1.65(15) . . . . ?
C15 C14 N3 C11 174.78(13) . . . . ?
C13 C14 N3 C11 -1.49(14) . . . . ?
C20 C19 N4 C16 177.72(13) . . . . ?
C18 C19 N4 C16 -1.48(15) . . . . ?
C15 C16 N4 C19 -175.40(13) . . . . ?
C17 C16 N4 C19 1.34(15) . . . . ?
