#------------------------------------------------------------------------------
#$Date: 2020-10-22 02:25:49 +0300 (Thu, 22 Oct 2020) $
#$Revision: 258535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038914.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_4038914
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 H48 N4 O2'
_chemical_formula_weight         568.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 97.4689(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1303(7)
_cell_length_b                   11.0740(5)
_cell_length_c                   17.9593(8)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5370
_cell_measurement_theta_min      2.4361
_cell_volume                     3180.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         2.287
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6555
_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            red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0053(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0432
_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)+(0.0621P)²+0.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8040
_reflns_number_total             9701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01989_si_003.cif
_cod_data_source_block           11-O7-(OH)2-rac
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038914
_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   0.983
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O -0.10229(5) 0.32150(7) 0.42714(5) 0.03836(18) Uani 1 1 d . . . . .
N1 N 0.04202(5) 0.36945(7) 0.29801(4) 0.02257(15) Uani 1 1 d . . . . .
N2 N 0.16395(5) 0.30098(7) 0.19985(4) 0.02184(15) Uani 1 1 d . . . . .
H2 H 0.124868 0.356484 0.199564 0.026 Uiso 1 1 calc R U . . .
N3 N 0.10315(5) 0.50530(7) 0.10402(4) 0.02354(15) Uani 1 1 d . . . . .
N4 N -0.01221(5) 0.58429(7) 0.20457(4) 0.02487(16) Uani 1 1 d D . . . .
H4 H 0.024409 0.525830 0.202671 0.030 Uiso 1 1 calc R U . A 1
C1 C -0.02886(6) 0.40515(8) 0.32927(5) 0.02341(17) Uani 1 1 d . . . . .
C2 C -0.04262(6) 0.32380(8) 0.39215(5) 0.02685(18) Uani 1 1 d . . . . .
C3 C 0.03441(6) 0.24257(8) 0.40517(5) 0.02492(17) Uani 1 1 d . . . . .
C4 C 0.07878(6) 0.27992(8) 0.33920(5) 0.02307(16) Uani 1 1 d . . . . .
C5 C 0.15286(6) 0.22077(8) 0.32449(5) 0.02527(17) Uani 1 1 d . . . . .
H5 H 0.179341 0.169232 0.362681 0.030 Uiso 1 1 calc R U . . .
C6 C 0.18954(6) 0.23100(8) 0.26073(5) 0.02328(17) Uani 1 1 d D . . . .
C7 C 0.26718(13) 0.16467(19) 0.24439(9) 0.0263(4) Uani 0.922(2) 1 d D U P B 1
H7 H 0.317779 0.210864 0.266388 0.032 Uiso 0.922(2) 1 calc R U P B 1
O2 O 0.27203(5) 0.04625(7) 0.27301(5) 0.0325(2) Uani 0.922(2) 1 d D U P B 1
H2O1 H 0.311559 0.041593 0.308284 0.049 Uiso 0.922(2) 1 calc R U P B 1
C7B C 0.2602(12) 0.145(2) 0.2430(9) 0.024(4) Uani 0.078(2) 1 d D U P B 2
H7B H 0.246845 0.058961 0.253207 0.029 Uiso 0.078(2) 1 calc R U P B 2
O2B O 0.3277(7) 0.1872(11) 0.2935(7) 0.044(3) Uani 0.078(2) 1 d D U P B 2
H2O2 H 0.343322 0.132786 0.324796 0.065 Uiso 0.078(2) 1 calc R U P B 2
C8 C 0.26080(6) 0.16813(8) 0.15724(6) 0.02691(18) Uani 1 1 d D . . . .
C9 C 0.20457(6) 0.27727(7) 0.13887(5) 0.02238(16) Uani 1 1 d D . . . .
C10 C 0.1967(10) 0.3396(11) 0.0736(6) 0.0225(4) Uani 0.588(3) 1 d D U P C 1
H10 H 0.228973 0.312697 0.036171 0.027 Uiso 0.588(3) 1 calc R U P C 1
C11 C 0.1440(4) 0.4426(5) 0.0558(4) 0.0173(6) Uani 0.588(3) 1 d D U P C 1
C12 C 0.14155(16) 0.5041(2) -0.01636(16) 0.0204(4) Uani 0.588(3) 1 d D U P C 1
C13 C 0.09070(12) 0.60137(17) -0.01255(9) 0.0228(3) Uani 0.588(3) 1 d D U P C 1
C14 C 0.06470(16) 0.5994(2) 0.06220(16) 0.0225(5) Uani 0.588(3) 1 d D U P C 1
C15 C 0.01205(16) 0.6820(2) 0.08871(16) 0.0252(5) Uani 0.588(3) 1 d D U P C 1
H15 H -0.001907 0.750306 0.057582 0.030 Uiso 0.588(3) 1 calc R U P C 1
C16 C -0.0239(4) 0.6783(5) 0.1561(3) 0.0241(8) Uani 0.588(3) 1 d D U P C 1
C17 C -0.0810(6) 0.7593(7) 0.1828(5) 0.0263(10) Uani 0.588(3) 1 d D U P C 1
C29 C 0.1872(2) 0.4654(3) -0.0796(2) 0.0240(6) Uani 0.588(3) 1 d D U P C 1
H29A H 0.158487 0.499061 -0.127160 0.029 Uiso 0.588(3) 1 calc R U P C 1
H29B H 0.185289 0.376286 -0.083553 0.029 Uiso 0.588(3) 1 calc R U P C 1
C30 C 0.2783(3) 0.5067(5) -0.0692(4) 0.0403(9) Uani 0.588(3) 1 d D U P C 1
H30A H 0.306168 0.476240 -0.110756 0.061 Uiso 0.588(3) 1 calc R U P C 1
H30B H 0.306698 0.475232 -0.021589 0.061 Uiso 0.588(3) 1 calc R U P C 1
H30C H 0.280505 0.595150 -0.068564 0.061 Uiso 0.588(3) 1 calc R U P C 1
C31 C 0.06549(12) 0.69491(16) -0.07157(10) 0.0309(4) Uani 0.588(3) 1 d D U P C
1
H31A H 0.006000 0.715954 -0.070514 0.037 Uiso 0.588(3) 1 calc R U P C 1
H31B H 0.070588 0.659973 -0.121512 0.037 Uiso 0.588(3) 1 calc R U P C 1
C32 C 0.11788(17) 0.8102(2) -0.06153(13) 0.0471(6) Uani 0.588(3) 1 d D U P C 1
H32A H 0.176910 0.790297 -0.062606 0.071 Uiso 0.588(3) 1 calc R U P C 1
H32B H 0.111077 0.847591 -0.013238 0.071 Uiso 0.588(3) 1 calc R U P C 1
H32C H 0.099239 0.866657 -0.102318 0.071 Uiso 0.588(3) 1 calc R U P C 1
C33 C -0.1070(4) 0.8785(5) 0.1476(4) 0.0324(10) Uani 0.588(3) 1 d D U P C 1
H33A H -0.068525 0.898825 0.110729 0.039 Uiso 0.588(3) 1 calc R U P C 1
H33B H -0.100386 0.941292 0.187101 0.039 Uiso 0.588(3) 1 calc R U P C 1
C34 C -0.1958(2) 0.8834(2) 0.10816(17) 0.0511(7) Uani 0.588(3) 1 d D U P C 1
H34A H -0.207212 0.964080 0.086809 0.077 Uiso 0.588(3) 1 calc R U P C 1
H34B H -0.234842 0.866163 0.144324 0.077 Uiso 0.588(3) 1 calc R U P C 1
H34C H -0.202951 0.823189 0.067850 0.077 Uiso 0.588(3) 1 calc R U P C 1
C10B C 0.1928(14) 0.3410(16) 0.0728(9) 0.0225(4) Uani 0.412(3) 1 d D U P C 2
H10B H 0.211822 0.302351 0.031007 0.027 Uiso 0.412(3) 1 calc R U P C 2
C11B C 0.1559(6) 0.4573(8) 0.0580(6) 0.0173(6) Uani 0.412(3) 1 d D U P C 2
C12B C 0.1617(3) 0.5306(3) -0.0085(2) 0.0231(7) Uani 0.412(3) 1 d D U P C 2
C13B C 0.12360(19) 0.6377(2) 0.00307(14) 0.0242(5) Uani 0.412(3) 1 d D U P C 2
C14B C 0.0871(2) 0.6245(3) 0.0727(2) 0.0211(6) Uani 0.412(3) 1 d D U P C 2
C15B C 0.0350(2) 0.7076(3) 0.1004(2) 0.0212(6) Uani 0.412(3) 1 d D U P C 2
H15B H 0.028979 0.783462 0.075601 0.025 Uiso 0.412(3) 1 calc R U P C 2
C16B C -0.0104(6) 0.6911(8) 0.1621(5) 0.0241(8) Uani 0.412(3) 1 d D U P C 2
C17B C -0.0718(9) 0.7694(11) 0.1875(7) 0.0263(10) Uani 0.412(3) 1 d D U P C 2
C29B C 0.2038(3) 0.4925(5) -0.0751(3) 0.0276(9) Uani 0.412(3) 1 d D U P C 2
H29C H 0.180763 0.413280 -0.092860 0.033 Uiso 0.412(3) 1 calc R U P C 2
H29D H 0.188884 0.551446 -0.116092 0.033 Uiso 0.412(3) 1 calc R U P C 2
C30B C 0.2970(4) 0.4824(6) -0.0615(5) 0.0338(10) Uani 0.412(3) 1 d D U P C 2
H30D H 0.317812 0.454791 -0.107421 0.051 Uiso 0.412(3) 1 calc R U P C 2
H30E H 0.312972 0.424253 -0.020996 0.051 Uiso 0.412(3) 1 calc R U P C 2
H30F H 0.321147 0.561485 -0.047004 0.051 Uiso 0.412(3) 1 calc R U P C 2
C31B C 0.11868(16) 0.7488(3) -0.04622(14) 0.0290(6) Uani 0.412(3) 1 d D U P C 2
H31C H 0.172100 0.757845 -0.067271 0.035 Uiso 0.412(3) 1 calc R U P C 2
H31D H 0.111636 0.820747 -0.014956 0.035 Uiso 0.412(3) 1 calc R U P C 2
C32B C 0.04731(18) 0.7445(3) -0.11046(18) 0.0403(7) Uani 0.412(3) 1 d D U P C 2
H32D H 0.046266 0.819695 -0.139295 0.060 Uiso 0.412(3) 1 calc R U P C 2
H32E H -0.005827 0.734849 -0.090139 0.060 Uiso 0.412(3) 1 calc R U P C 2
H32F H 0.055493 0.676038 -0.143340 0.060 Uiso 0.412(3) 1 calc R U P C 2
C33B C -0.0936(5) 0.8952(7) 0.1567(5) 0.0279(11) Uani 0.412(3) 1 d D U P C 2
H33C H -0.042170 0.934723 0.144053 0.033 Uiso 0.412(3) 1 calc R U P C 2
H33D H -0.115282 0.944139 0.196078 0.033 Uiso 0.412(3) 1 calc R U P C 2
C34B C -0.1590(2) 0.8924(3) 0.08664(18) 0.0364(7) Uani 0.412(3) 1 d D U P C 2
H34D H -0.172953 0.975228 0.070328 0.055 Uiso 0.412(3) 1 calc R U P C 2
H34E H -0.209484 0.851400 0.098499 0.055 Uiso 0.412(3) 1 calc R U P C 2
H34F H -0.136293 0.848843 0.046302 0.055 Uiso 0.412(3) 1 calc R U P C 2
C18 C -0.10766(6) 0.70743(8) 0.24515(5) 0.02408(17) Uani 1 1 d D . . . .
C19 C -0.06635(5) 0.59450(8) 0.25693(5) 0.02286(16) Uani 1 1 d . . . . .
C20 C -0.07655(6) 0.50577(8) 0.31154(5) 0.02423(17) Uani 1 1 d . . . . .
H20 H -0.122134 0.517425 0.339367 0.029 Uiso 1 1 calc R U . . .
C21 C 0.08581(8) 0.27394(10) 0.48146(5) 0.0353(2) Uani 1 1 d . . . . .
H21A H 0.051203 0.256543 0.521850 0.042 Uiso 1 1 calc R U . . .
H21B H 0.135175 0.220092 0.489135 0.042 Uiso 1 1 calc R U . . .
C22 C 0.11567(8) 0.40334(11) 0.48953(6) 0.0407(3) Uani 1 1 d . . . . .
H22A H 0.149067 0.422526 0.449236 0.061 Uiso 1 1 calc R U . . .
H22B H 0.149978 0.413806 0.538285 0.061 Uiso 1 1 calc R U . . .
H22C H 0.067300 0.457536 0.486297 0.061 Uiso 1 1 calc R U . . .
C23 C 0.01027(7) 0.10811(9) 0.40353(6) 0.0310(2) Uani 1 1 d . . . . .
H23A H 0.061273 0.059604 0.418507 0.037 Uiso 1 1 calc R U . . .
H23B H -0.028358 0.093915 0.441188 0.037 Uiso 1 1 calc R U . . .
C24 C -0.03106(7) 0.06380(10) 0.32750(7) 0.0367(2) Uani 1 1 d . . . . .
H24A H -0.079988 0.114006 0.310796 0.055 Uiso 1 1 calc R U . . .
H24B H -0.048672 -0.020327 0.331820 0.055 Uiso 1 1 calc R U . . .
H24C H 0.008848 0.069170 0.290879 0.055 Uiso 1 1 calc R U . . .
C25 C 0.21814(8) 0.05322(9) 0.12156(6) 0.0366(2) Uani 1 1 d . . . . .
H25A H 0.216629 0.059283 0.066407 0.044 Uiso 1 1 calc R U . . .
H25B H 0.253702 -0.016989 0.138429 0.044 Uiso 1 1 calc R U . . .
C26 C 0.12956(9) 0.02716(11) 0.13853(8) 0.0447(3) Uani 1 1 d . . . . .
H26A H 0.092888 0.094761 0.121072 0.067 Uiso 1 1 calc R U . . .
H26B H 0.130061 0.016900 0.192788 0.067 Uiso 1 1 calc R U . . .
H26C H 0.108861 -0.046915 0.112624 0.067 Uiso 1 1 calc R U . . .
C27 C 0.34736(7) 0.18105(10) 0.13042(7) 0.0388(3) Uani 1 1 d . . . . .
H27A H 0.381839 0.110758 0.149172 0.047 Uiso 1 1 calc R U . . .
H27B H 0.339764 0.177070 0.074878 0.047 Uiso 1 1 calc R U . . .
C28 C 0.39593(8) 0.29525(13) 0.15423(9) 0.0492(3) Uani 1 1 d . . . . .
H28A H 0.447604 0.297086 0.130953 0.074 Uiso 1 1 calc R U . . .
H28B H 0.409712 0.296256 0.209000 0.074 Uiso 1 1 calc R U . . .
H28C H 0.361804 0.366051 0.138077 0.074 Uiso 1 1 calc R U . . .
C35 C -0.17314(6) 0.75444(9) 0.28983(5) 0.02857(19) Uani 1 1 d . . . . .
H35A H -0.175340 0.843546 0.285604 0.034 Uiso 1 1 calc R U . . .
H35B H -0.156983 0.733930 0.343409 0.034 Uiso 1 1 calc R U . . .
C36 C -0.26019(7) 0.70293(14) 0.26387(8) 0.0473(3) Uani 1 1 d . . . . .
H36A H -0.276775 0.723370 0.210940 0.071 Uiso 1 1 calc R U . . .
H36B H -0.300496 0.737519 0.294299 0.071 Uiso 1 1 calc R U . . .
H36C H -0.259007 0.614949 0.269764 0.071 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 108.50(7) . . ?
C6 N2 C9 113.95(7) . . ?
C6 N2 H2 123.0 . . ?
C9 N2 H2 123.0 . . ?
C11 N3 C14 105.2(3) . . ?
C11B N3 C14B 102.3(4) . . ?
C16 N4 C19 109.3(3) . . ?
C19 N4 C16B 111.3(4) . . ?
C16 N4 H4 125.4 . . ?
C19 N4 H4 125.4 . . ?
C20 C1 N1 127.08(8) . . ?
C20 C1 C2 122.44(8) . . ?
N1 C1 C2 110.23(8) . . ?
O1 C2 C1 127.79(9) . . ?
O1 C2 C3 126.25(9) . . ?
C1 C2 C3 105.96(7) . . ?
C4 C3 C2 100.18(7) . . ?
C4 C3 C23 113.09(7) . . ?
C2 C3 C23 111.61(8) . . ?
C4 C3 C21 112.16(8) . . ?
C2 C3 C21 109.60(8) . . ?
C23 C3 C21 109.86(8) . . ?
N1 C4 C5 124.53(8) . . ?
N1 C4 C3 114.56(8) . . ?
C5 C4 C3 120.91(8) . . ?
C6 C5 C4 126.01(8) . . ?
C6 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
N2 C6 C5 127.20(8) . . ?
N2 C6 C7 107.04(9) . . ?
C5 C6 C7 125.76(10) . . ?
N2 C6 C7B 109.8(7) . . ?
C5 C6 C7B 122.3(8) . . ?
O2 C7 C6 112.93(14) . . ?
O2 C7 C8 112.57(14) . . ?
C6 C7 C8 103.59(11) . . ?
O2 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C7 O2 H2O1 109.5 . . ?
O2B C7B C6 101.1(13) . . ?
O2B C7B C8 118.6(17) . . ?
C6 C7B C8 101.6(11) . . ?
O2B C7B H7B 111.5 . . ?
C6 C7B H7B 111.5 . . ?
C8 C7B H7B 111.5 . . ?
C7B O2B H2O2 109.5 . . ?
C9 C8 C27 113.40(8) . . ?
C9 C8 C25 110.08(8) . . ?
C27 C8 C25 108.63(8) . . ?
C9 C8 C7 101.38(9) . . ?
C27 C8 C7 111.87(11) . . ?
C25 C8 C7 111.38(11) . . ?
C9 C8 C7B 105.3(7) . . ?
C27 C8 C7B 116.4(7) . . ?
C25 C8 C7B 102.4(10) . . ?
C10 C9 N2 126.4(5) . . ?
C10B C9 N2 124.3(8) . . ?
C10 C9 C8 125.4(5) . . ?
C10B C9 C8 127.5(8) . . ?
N2 C9 C8 108.18(7) . . ?
C9 C10 C11 125.9(10) . . ?
C9 C10 H10 117.1 . . ?
C11 C10 H10 117.1 . . ?
N3 C11 C10 126.3(7) . . ?
N3 C11 C12 111.8(4) . . ?
C10 C11 C12 121.1(6) . . ?
C13 C12 C11 105.8(3) . . ?
C13 C12 C29 128.7(3) . . ?
C11 C12 C29 125.6(4) . . ?
C12 C13 C14 106.36(19) . . ?
C12 C13 C31 128.38(18) . . ?
C14 C13 C31 125.25(17) . . ?
C15 C14 N3 124.5(2) . . ?
C15 C14 C13 125.0(2) . . ?
N3 C14 C13 110.42(19) . . ?
C14 C15 C16 128.3(3) . . ?
C14 C15 H15 115.8 . . ?
C16 C15 H15 115.8 . . ?
N4 C16 C15 122.4(5) . . ?
N4 C16 C17 108.2(5) . . ?
C15 C16 C17 129.2(5) . . ?
C18 C17 C16 107.3(5) . . ?
C18 C17 C33 127.7(6) . . ?
C16 C17 C33 125.0(6) . . ?
C12 C29 C30 112.5(3) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
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 113.48(18) . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
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 115.1(5) . . ?
C17 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C17 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
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 . . ?
C9 C10B C11B 129.3(15) . . ?
C9 C10B H10B 115.4 . . ?
C11B C10B H10B 115.4 . . ?
N3 C11B C10B 120.9(10) . . ?
N3 C11B C12B 112.9(7) . . ?
C10B C11B C12B 125.9(9) . . ?
C13B C12B C11B 106.4(5) . . ?
C13B C12B C29B 128.4(4) . . ?
C11B C12B C29B 125.2(5) . . ?
C12B C13B C14B 106.5(3) . . ?
C12B C13B C31B 127.5(3) . . ?
C14B C13B C31B 126.0(2) . . ?
C15B C14B N3 123.7(3) . . ?
C15B C14B C13B 125.1(3) . . ?
N3 C14B C13B 110.7(3) . . ?
C14B C15B C16B 126.6(5) . . ?
C14B C15B H15B 116.7 . . ?
C16B C15B H15B 116.7 . . ?
N4 C16B C15B 125.5(7) . . ?
N4 C16B C17B 105.7(7) . . ?
C15B C16B C17B 128.3(7) . . ?
C18 C17B C16B 107.6(7) . . ?
C18 C17B C33B 127.4(8) . . ?
C16B C17B C33B 124.9(8) . . ?
C30B C29B C12B 115.9(5) . . ?
C30B C29B H29C 108.3 . . ?
C12B C29B H29C 108.3 . . ?
C30B C29B H29D 108.3 . . ?
C12B C29B H29D 108.3 . . ?
H29C C29B H29D 107.4 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C13B C31B C32B 113.3(3) . . ?
C13B C31B H31C 108.9 . . ?
C32B C31B H31C 108.9 . . ?
C13B C31B H31D 108.9 . . ?
C32B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C17B C33B C34B 112.4(7) . . ?
C17B C33B H33C 109.1 . . ?
C34B C33B H33C 109.1 . . ?
C17B C33B H33D 109.1 . . ?
C34B C33B H33D 109.1 . . ?
H33C C33B H33D 107.9 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C17 C18 C19 107.4(3) . . ?
C19 C18 C17B 107.8(4) . . ?
C17 C18 C35 127.3(3) . . ?
C19 C18 C35 125.13(8) . . ?
C17B C18 C35 127.0(5) . . ?
N4 C19 C20 124.17(8) . . ?
N4 C19 C18 107.43(7) . . ?
C20 C19 C18 128.40(8) . . ?
C1 C20 C19 127.97(8) . . ?
C1 C20 H20 116.0 . . ?
C19 C20 H20 116.0 . . ?
C22 C21 C3 115.16(9) . . ?
C22 C21 H21A 108.5 . . ?
C3 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C3 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
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 114.20(8) . . ?
C24 C23 H23A 108.7 . . ?
C3 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C3 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
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 . . ?
C26 C25 C8 116.79(9) . . ?
C26 C25 H25A 108.1 . . ?
C8 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
C8 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
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 116.37(10) . . ?
C28 C27 H27A 108.2 . . ?
C8 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C8 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
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 . . ?
C18 C35 C36 112.92(8) . . ?
C18 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C18 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
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 . . ?
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
O1 C2 1.2162(12) . ?
N1 C4 1.3295(11) . ?
N1 C1 1.3947(11) . ?
N2 C6 1.3599(11) . ?
N2 C9 1.3726(11) . ?
N2 H2 0.8800 . ?
N3 C11 1.347(7) . ?
N3 C11B 1.368(11) . ?
N3 C14 1.383(3) . ?
N3 C14B 1.445(4) . ?
N4 C16 1.354(6) . ?
N4 C19 1.3686(11) . ?
N4 C16B 1.410(9) . ?
N4 H4 0.8800 . ?
C1 C20 1.3679(12) . ?
C1 C2 1.4838(12) . ?
C2 C3 1.5271(14) . ?
C3 C4 1.5192(12) . ?
C3 C23 1.5384(13) . ?
C3 C21 1.5460(14) . ?
C4 C5 1.4173(13) . ?
C5 C6 1.3601(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(2) . ?
C6 C7B 1.549(17) . ?
C7 O2 1.407(2) . ?
C7 C8 1.5556(19) . ?
C7 H7 1.0000 . ?
O2 H2O1 0.8400 . ?
C7B O2B 1.404(18) . ?
C7B C8 1.562(17) . ?
C7B H7B 1.0000 . ?
O2B H2O2 0.8400 . ?
C8 C9 1.5213(12) . ?
C8 C27 1.5416(14) . ?
C8 C25 1.5457(15) . ?
C9 C10 1.352(8) . ?
C9 C10B 1.372(11) . ?
C10 C11 1.434(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.460(6) . ?
C12 C13 1.361(3) . ?
C12 C29 1.494(4) . ?
C13 C14 1.458(3) . ?
C13 C31 1.500(2) . ?
C14 C15 1.375(4) . ?
C15 C16 1.410(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(7) . ?
C17 C18 1.376(7) . ?
C17 C33 1.499(7) . ?
C29 C30 1.528(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.514(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10B C11B 1.429(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.456(9) . ?
C12B C13B 1.363(5) . ?
C12B C29B 1.511(6) . ?
C13B C14B 1.457(4) . ?
C13B C31B 1.512(4) . ?
C14B C15B 1.383(5) . ?
C15B C16B 1.416(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.435(10) . ?
C17B C18 1.425(10) . ?
C17B C33B 1.523(9) . ?
C29B C30B 1.494(7) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.521(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.534(7) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C18 C19 1.4198(12) . ?
C18 C35 1.5002(12) . ?
C19 C20 1.4130(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.5127(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5209(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5267(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5195(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 C36 1.5310(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 168.86(9) . . . . ?
C4 N1 C1 C2 -5.46(10) . . . . ?
C20 C1 C2 O1 12.81(16) . . . . ?
N1 C1 C2 O1 -172.56(10) . . . . ?
C20 C1 C2 C3 -166.73(9) . . . . ?
N1 C1 C2 C3 7.90(10) . . . . ?
O1 C2 C3 C4 173.73(10) . . . . ?
C1 C2 C3 C4 -6.73(9) . . . . ?
O1 C2 C3 C23 53.74(13) . . . . ?
C1 C2 C3 C23 -126.71(8) . . . . ?
O1 C2 C3 C21 -68.19(13) . . . . ?
C1 C2 C3 C21 111.36(8) . . . . ?
C1 N1 C4 C5 -179.86(9) . . . . ?
C1 N1 C4 C3 0.70(10) . . . . ?
C2 C3 C4 N1 4.01(10) . . . . ?
C23 C3 C4 N1 122.91(9) . . . . ?
C21 C3 C4 N1 -112.16(9) . . . . ?
C2 C3 C4 C5 -175.45(8) . . . . ?
C23 C3 C4 C5 -56.55(12) . . . . ?
C21 C3 C4 C5 68.38(11) . . . . ?
N1 C4 C5 C6 -11.80(15) . . . . ?
C3 C4 C5 C6 167.60(9) . . . . ?
C9 N2 C6 C5 -169.27(9) . . . . ?
C9 N2 C6 C7 10.35(13) . . . . ?
C9 N2 C6 C7B 1.3(10) . . . . ?
C4 C5 C6 N2 1.54(16) . . . . ?
C4 C5 C6 C7 -178.02(13) . . . . ?
C4 C5 C6 C7B -167.9(10) . . . . ?
N2 C6 C7 O2 -143.45(11) . . . . ?
C5 C6 C7 O2 36.2(2) . . . . ?
N2 C6 C7 C8 -21.38(16) . . . . ?
C5 C6 C7 C8 158.25(10) . . . . ?
N2 C6 C7B O2B 115.3(11) . . . . ?
C5 C6 C7B O2B -73.6(17) . . . . ?
N2 C6 C7B C8 -7.4(15) . . . . ?
C5 C6 C7B C8 163.7(6) . . . . ?
O2 C7 C8 C9 145.62(12) . . . . ?
C6 C7 C8 C9 23.31(15) . . . . ?
O2 C7 C8 C27 -93.22(15) . . . . ?
C6 C7 C8 C27 144.47(11) . . . . ?
O2 C7 C8 C25 28.57(17) . . . . ?
C6 C7 C8 C25 -93.75(13) . . . . ?
O2B C7B C8 C9 -99.5(13) . . . . ?
C6 C7B C8 C9 10.1(14) . . . . ?
O2B C7B C8 C27 27.0(18) . . . . ?
C6 C7B C8 C27 136.7(8) . . . . ?
O2B C7B C8 C25 145.3(14) . . . . ?
C6 C7B C8 C25 -105.0(12) . . . . ?
C6 N2 C9 C10 -174.1(9) . . . . ?
C6 N2 C9 C10B -176.0(12) . . . . ?
C6 N2 C9 C8 5.77(10) . . . . ?
C27 C8 C9 C10 41.3(9) . . . . ?
C25 C8 C9 C10 -80.6(9) . . . . ?
C7 C8 C9 C10 161.4(9) . . . . ?
C27 C8 C9 C10B 43.4(13) . . . . ?
C25 C8 C9 C10B -78.6(13) . . . . ?
C7B C8 C9 C10B 171.7(16) . . . . ?
C27 C8 C9 N2 -138.52(9) . . . . ?
C25 C8 C9 N2 99.56(9) . . . . ?
C7 C8 C9 N2 -18.44(12) . . . . ?
C7B C8 C9 N2 -10.1(10) . . . . ?
N2 C9 C10 C11 -0.1(19) . . . . ?
C8 C9 C10 C11 -179.9(9) . . . . ?
C14 N3 C11 C10 176.8(9) . . . . ?
C14 N3 C11 C12 7.4(4) . . . . ?
C9 C10 C11 N3 10(2) . . . . ?
C9 C10 C11 C12 179.0(10) . . . . ?
N3 C11 C12 C13 -5.7(4) . . . . ?
C10 C11 C12 C13 -175.7(9) . . . . ?
N3 C11 C12 C29 173.9(3) . . . . ?
C10 C11 C12 C29 3.8(10) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C29 C12 C13 C14 -178.1(2) . . . . ?
C11 C12 C13 C31 -179.2(3) . . . . ?
C29 C12 C13 C31 1.3(4) . . . . ?
C11 N3 C14 C15 176.0(3) . . . . ?
C11 N3 C14 C13 -6.4(3) . . . . ?
C12 C13 C14 C15 -179.3(2) . . . . ?
C31 C13 C14 C15 1.2(4) . . . . ?
C12 C13 C14 N3 3.1(2) . . . . ?
C31 C13 C14 N3 -176.35(19) . . . . ?
N3 C14 C15 C16 -11.2(5) . . . . ?
C13 C14 C15 C16 171.6(4) . . . . ?
C19 N4 C16 C15 -168.6(4) . . . . ?
C19 N4 C16 C17 6.6(6) . . . . ?
C14 C15 C16 N4 -2.6(7) . . . . ?
C14 C15 C16 C17 -176.8(6) . . . . ?
N4 C16 C17 C18 -4.2(8) . . . . ?
C15 C16 C17 C18 170.6(5) . . . . ?
N4 C16 C17 C33 176.5(7) . . . . ?
C15 C16 C17 C33 -8.7(12) . . . . ?
C13 C12 C29 C30 97.5(4) . . . . ?
C11 C12 C29 C30 -81.9(4) . . . . ?
C12 C13 C31 C32 -97.4(3) . . . . ?
C14 C13 C31 C32 81.9(2) . . . . ?
C18 C17 C33 C34 -70.3(11) . . . . ?
C16 C17 C33 C34 108.9(9) . . . . ?
N2 C9 C10B C11B 17(3) . . . . ?
C8 C9 C10B C11B -164.9(14) . . . . ?
C14B N3 C11B C10B 175.2(13) . . . . ?
C14B N3 C11B C12B -10.6(6) . . . . ?
C9 C10B C11B N3 -21(3) . . . . ?
C9 C10B C11B C12B 165.6(15) . . . . ?
N3 C11B C12B C13B 11.0(7) . . . . ?
C10B C11B C12B C13B -175.2(14) . . . . ?
N3 C11B C12B C29B -170.1(4) . . . . ?
C10B C11B C12B C29B 3.7(16) . . . . ?
C11B C12B C13B C14B -5.8(5) . . . . ?
C29B C12B C13B C14B 175.3(4) . . . . ?
C11B C12B C13B C31B 174.7(5) . . . . ?
C29B C12B C13B C31B -4.2(6) . . . . ?
C11B N3 C14B C15B 178.9(5) . . . . ?
C11B N3 C14B C13B 6.8(5) . . . . ?
C12B C13B C14B C15B -172.5(3) . . . . ?
C31B C13B C14B C15B 7.0(5) . . . . ?
C12B C13B C14B N3 -0.5(4) . . . . ?
C31B C13B C14B N3 179.0(3) . . . . ?
N3 C14B C15B C16B -0.1(7) . . . . ?
C13B C14B C15B C16B 170.9(6) . . . . ?
C19 N4 C16B C15B -175.8(6) . . . . ?
C19 N4 C16B C17B -3.7(9) . . . . ?
C14B C15B C16B N4 -2.3(11) . . . . ?
C14B C15B C16B C17B -172.6(9) . . . . ?
N4 C16B C17B C18 0.8(12) . . . . ?
C15B C16B C17B C18 172.6(9) . . . . ?
N4 C16B C17B C33B -178.8(11) . . . . ?
C15B C16B C17B C33B -7.0(19) . . . . ?
C13B C12B C29B C30B 109.2(6) . . . . ?
C11B C12B C29B C30B -69.5(7) . . . . ?
C12B C13B C31B C32B 84.4(4) . . . . ?
C14B C13B C31B C32B -95.0(4) . . . . ?
C18 C17B C33B C34B -94.2(15) . . . . ?
C16B C17B C33B C34B 85.3(14) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C33 C17 C18 C19 179.6(7) . . . . ?
C16 C17 C18 C35 -175.2(3) . . . . ?
C33 C17 C18 C35 4.1(12) . . . . ?
C16B C17B C18 C19 2.3(11) . . . . ?
C33B C17B C18 C19 -178.2(11) . . . . ?
C16B C17B C18 C35 178.4(5) . . . . ?
C33B C17B C18 C35 -2.0(18) . . . . ?
C16 N4 C19 C20 173.7(3) . . . . ?
C16B N4 C19 C20 -174.8(4) . . . . ?
C16 N4 C19 C18 -6.4(3) . . . . ?
C16B N4 C19 C18 5.1(4) . . . . ?
C17 C18 C19 N4 3.7(5) . . . . ?
C17B C18 C19 N4 -4.5(7) . . . . ?
C35 C18 C19 N4 179.28(9) . . . . ?
C17 C18 C19 C20 -176.4(5) . . . . ?
C17B C18 C19 C20 175.4(7) . . . . ?
C35 C18 C19 C20 -0.80(15) . . . . ?
N1 C1 C20 C19 1.53(16) . . . . ?
C2 C1 C20 C19 175.21(9) . . . . ?
N4 C19 C20 C1 9.70(16) . . . . ?
C18 C19 C20 C1 -170.21(9) . . . . ?
C4 C3 C21 C22 51.66(12) . . . . ?
C2 C3 C21 C22 -58.68(12) . . . . ?
C23 C3 C21 C22 178.35(10) . . . . ?
C4 C3 C23 C24 -46.54(12) . . . . ?
C2 C3 C23 C24 65.52(11) . . . . ?
C21 C3 C23 C24 -172.70(9) . . . . ?
C9 C8 C25 C26 -52.67(12) . . . . ?
C27 C8 C25 C26 -177.38(10) . . . . ?
C7 C8 C25 C26 58.97(14) . . . . ?
C7B C8 C25 C26 58.9(6) . . . . ?
C9 C8 C27 C28 52.07(13) . . . . ?
C25 C8 C27 C28 174.80(10) . . . . ?
C7 C8 C27 C28 -61.84(14) . . . . ?
C7B C8 C27 C28 -70.3(10) . . . . ?
C17 C18 C35 C36 93.4(6) . . . . ?
C19 C18 C35 C36 -81.39(12) . . . . ?
C17B C18 C35 C36 103.1(9) . . . . ?
