#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/95/4109522.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_4109522
loop_
_publ_author_name
'Andrzej Rajca'
'Kouichi Shiraishi'
'Maren Pink'
'Suchada Rajca'
_publ_section_title
;
 Triplet (S= 1) Ground State Aminyl Diradical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7232
_journal_page_last               7233
_journal_paper_doi               10.1021/ja071881d
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C42 H52 N2, C6 H6'
_chemical_formula_sum            'C48 H58 N2'
_chemical_formula_weight         662.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3964(8)
_cell_length_b                   26.4065(12)
_cell_length_c                   8.6732(2)
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.04
_cell_measurement_theta_min      2.31
_cell_volume                     3873.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003), XTEL (loc. libr.)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
'0.5 degree frames measured for 1 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Huber 4-circle goniometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            35390
_diffrn_reflns_theta_full        19.08
_diffrn_reflns_theta_max         19.08
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.043
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1126P)²+0.3875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                6362
_reflns_number_total             8882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071881dsi20070316_054415.cif
_cod_data_source_block           cmc0480
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4109522
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.04212(8) 0.60776(6) 1.01705(17) 0.0195(3) Uani 1 1 d . . .
H1N H 0.0662 0.5846 1.0843 0.023 Uiso 1 1 calc R . .
N2 N 0.27532(8) 0.61496(6) 0.80784(18) 0.0211(3) Uani 1 1 d . . .
H2N H 0.2971 0.5922 0.8790 0.025 Uiso 1 1 calc R . .
C1 C -0.18614(9) 0.65287(6) 1.0484(2) 0.0181(3) Uani 1 1 d . A .
C2 C -0.15207(9) 0.67056(6) 0.9286(2) 0.0174(3) Uani 1 1 d . . .
H2A H -0.1820 0.6932 0.8525 0.021 Uiso 1 1 calc R . .
C3 C -0.07637(9) 0.65703(6) 0.91345(19) 0.0154(3) Uani 1 1 d . . .
C4 C -0.04263(9) 0.67950(6) 0.78033(19) 0.0149(3) Uani 1 1 d . . .
C5 C 0.04209(9) 0.66138(6) 0.79188(19) 0.0165(3) Uani 1 1 d . . .
C6 C 0.08410(9) 0.67904(6) 0.68586(19) 0.0174(3) Uani 1 1 d . . .
H6A H 0.0584 0.7025 0.6075 0.021 Uiso 1 1 calc R . .
C7 C 0.16130(9) 0.66515(6) 0.6851(2) 0.0177(3) Uani 1 1 d . . .
C8 C 0.20007(9) 0.68518(6) 0.5565(2) 0.0184(3) Uani 1 1 d . . .
C9 C 0.28616(9) 0.66761(6) 0.5850(2) 0.0186(3) Uani 1 1 d . . .
C10 C 0.33420(10) 0.68516(7) 0.4876(2) 0.0204(4) Uani 1 1 d . . .
H10A H 0.3123 0.7085 0.4058 0.025 Uiso 1 1 calc R . .
C11 C 0.41269(10) 0.67014(7) 0.5041(2) 0.0229(4) Uani 1 1 d . B .
C12 C 0.44309(10) 0.63545(7) 0.6246(2) 0.0261(4) Uani 1 1 d . . .
H12A H 0.4961 0.6241 0.6386 0.031 Uiso 1 1 calc R . .
C13 C 0.39784(10) 0.61737(7) 0.7238(2) 0.0242(4) Uani 1 1 d . . .
H13A H 0.4199 0.5938 0.8049 0.029 Uiso 1 1 calc R . .
C14 C 0.31915(9) 0.63359(6) 0.7056(2) 0.0193(3) Uani 1 1 d . . .
C15 C 0.19843(9) 0.63068(6) 0.80265(19) 0.0168(3) Uani 1 1 d . . .
C16 C 0.15875(9) 0.61121(6) 0.91214(19) 0.0164(3) Uani 1 1 d . . .
C17 C 0.08085(9) 0.62691(6) 0.90751(19) 0.0161(3) Uani 1 1 d . . .
C18 C -0.03313(9) 0.62339(6) 1.02573(19) 0.0170(3) Uani 1 1 d . . .
C19 C -0.06579(10) 0.60503(7) 1.1473(2) 0.0219(4) Uani 1 1 d . . .
H19A H -0.0362 0.5822 1.2232 0.026 Uiso 1 1 calc R . .
C20 C -0.14061(10) 0.61963(7) 1.1586(2) 0.0217(4) Uani 1 1 d . . .
H20A H -0.1615 0.6069 1.2427 0.026 Uiso 1 1 calc R . .
C21 C -0.26888(10) 0.67024(6) 1.0600(2) 0.0206(4) Uani 1 1 d . . .
C22 C -0.32963(16) 0.65726(12) 0.9126(3) 0.0316(6) Uani 0.691(2) 1 d P A 1
H22A H -0.3164 0.6740 0.8214 0.047 Uiso 0.691(2) 1 calc PR A 1
H22B H -0.3817 0.6687 0.9232 0.047 Uiso 0.691(2) 1 calc PR A 1
H22C H -0.3306 0.6205 0.8966 0.047 Uiso 0.691(2) 1 calc PR A 1
C23 C -0.29240(16) 0.64832(12) 1.2051(4) 0.0314(6) Uani 0.691(2) 1 d P A 1
H23A H -0.2537 0.6586 1.3012 0.047 Uiso 0.691(2) 1 calc PR A 1
H23B H -0.2938 0.6113 1.1978 0.047 Uiso 0.691(2) 1 calc PR A 1
H23C H -0.3448 0.6610 1.2094 0.047 Uiso 0.691(2) 1 calc PR A 1
C24 C -0.26653(17) 0.72913(11) 1.0817(4) 0.0357(7) Uani 0.691(2) 1 d P A 1
H24A H -0.2534 0.7451 0.9891 0.054 Uiso 0.691(2) 1 calc PR A 1
H24B H -0.2263 0.7380 1.1773 0.054 Uiso 0.691(2) 1 calc PR A 1
H24C H -0.3184 0.7411 1.0924 0.054 Uiso 0.691(2) 1 calc PR A 1
C22D C -0.3212(4) 0.6200(2) 1.0570(10) 0.0357(7) Uani 0.309(2) 1 d P A 2
H22D H -0.2971 0.5983 1.1470 0.054 Uiso 0.309(2) 1 calc PR A 2
H22E H -0.3239 0.6016 0.9577 0.054 Uiso 0.309(2) 1 calc PR A 2
H22F H -0.3747 0.6294 1.0645 0.054 Uiso 0.309(2) 1 calc PR A 2
C23D C -0.2670(4) 0.6980(3) 1.2044(8) 0.0316(6) Uani 0.309(2) 1 d P A 2
H23D H -0.2342 0.7283 1.2076 0.047 Uiso 0.309(2) 1 calc PR A 2
H23E H -0.2448 0.6764 1.2960 0.047 Uiso 0.309(2) 1 calc PR A 2
H23F H -0.3209 0.7080 1.2075 0.047 Uiso 0.309(2) 1 calc PR A 2
C24D C -0.3144(4) 0.6989(3) 0.9111(8) 0.0314(6) Uani 0.309(2) 1 d P A 2
H24D H -0.2905 0.7324 0.9070 0.047 Uiso 0.309(2) 1 calc PR A 2
H24E H -0.3698 0.7030 0.9162 0.047 Uiso 0.309(2) 1 calc PR A 2
H24F H -0.3118 0.6797 0.8159 0.047 Uiso 0.309(2) 1 calc PR A 2
C25 C -0.09483(9) 0.66327(7) 0.6178(2) 0.0197(3) Uani 1 1 d . . .
H25A H -0.0944 0.6263 0.6090 0.029 Uiso 1 1 calc R . .
H25B H -0.0740 0.6783 0.5326 0.029 Uiso 1 1 calc R . .
H25C H -0.1492 0.6750 0.6091 0.029 Uiso 1 1 calc R . .
C26 C -0.04284(9) 0.73774(6) 0.7923(2) 0.0189(3) Uani 1 1 d . . .
H26A H -0.0081 0.7483 0.8931 0.028 Uiso 1 1 calc R . .
H26B H -0.0968 0.7496 0.7872 0.028 Uiso 1 1 calc R . .
H26C H -0.0238 0.7523 0.7042 0.028 Uiso 1 1 calc R . .
C27 C 0.15290(10) 0.66473(7) 0.3944(2) 0.0233(4) Uani 1 1 d . . .
H27A H 0.1557 0.6277 0.3943 0.035 Uiso 1 1 calc R . .
H27B H 0.1756 0.6782 0.3096 0.035 Uiso 1 1 calc R . .
H27C H 0.0976 0.6754 0.3769 0.035 Uiso 1 1 calc R . .
C28 C 0.19739(10) 0.74367(7) 0.5540(2) 0.0214(4) Uani 1 1 d . . .
H28A H 0.2285 0.7568 0.6551 0.032 Uiso 1 1 calc R . .
H28B H 0.1425 0.7550 0.5381 0.032 Uiso 1 1 calc R . .
H28C H 0.2195 0.7562 0.4672 0.032 Uiso 1 1 calc R . .
C29 C 0.46251(11) 0.69089(8) 0.3939(3) 0.0313(5) Uani 1 1 d . . .
C30 C 0.4695(2) 0.64586(13) 0.2796(4) 0.0314(6) Uani 0.575(3) 1 d P B 1
H30A H 0.4168 0.6367 0.2174 0.047 Uiso 0.575(3) 1 calc PR B 1
H30B H 0.4936 0.6166 0.3422 0.047 Uiso 0.575(3) 1 calc PR B 1
H30C H 0.5026 0.6562 0.2079 0.047 Uiso 0.575(3) 1 calc PR B 1
C31 C 0.4302(2) 0.73435(17) 0.3109(6) 0.0464(10) Uani 0.575(3) 1 d P B 1
H31A H 0.4198 0.7597 0.3859 0.070 Uiso 0.575(3) 1 calc PR B 1
H31B H 0.3806 0.7256 0.2357 0.070 Uiso 0.575(3) 1 calc PR B 1
H31C H 0.4676 0.7481 0.2530 0.070 Uiso 0.575(3) 1 calc PR B 1
C32 C 0.5486(2) 0.69889(17) 0.4970(5) 0.0346(7) Uani 0.575(3) 1 d P B 1
H32A H 0.5814 0.7142 0.4317 0.052 Uiso 0.575(3) 1 calc PR B 1
H32B H 0.5711 0.6661 0.5376 0.052 Uiso 0.575(3) 1 calc PR B 1
H32C H 0.5471 0.7214 0.5862 0.052 Uiso 0.575(3) 1 calc PR B 1
C30D C 0.4197(3) 0.6833(2) 0.2078(6) 0.0346(7) Uani 0.425(3) 1 d P B 2
H30D H 0.3684 0.7006 0.1842 0.052 Uiso 0.425(3) 1 calc PR B 2
H30E H 0.4117 0.6471 0.1846 0.052 Uiso 0.425(3) 1 calc PR B 2
H30F H 0.4531 0.6977 0.1421 0.052 Uiso 0.425(3) 1 calc PR B 2
C31D C 0.4592(3) 0.7545(2) 0.3920(6) 0.0314(6) Uani 0.425(3) 1 d P B 2
H31D H 0.4882 0.7675 0.3159 0.047 Uiso 0.425(3) 1 calc PR B 2
H31E H 0.4835 0.7675 0.4980 0.047 Uiso 0.425(3) 1 calc PR B 2
H31F H 0.4041 0.7657 0.3608 0.047 Uiso 0.425(3) 1 calc PR B 2
C32D C 0.5443(3) 0.6789(2) 0.4250(9) 0.0464(10) Uani 0.425(3) 1 d P B 2
H32D H 0.5695 0.6993 0.3564 0.070 Uiso 0.425(3) 1 calc PR B 2
H32E H 0.5507 0.6429 0.4039 0.070 Uiso 0.425(3) 1 calc PR B 2
H32F H 0.5691 0.6863 0.5363 0.070 Uiso 0.425(3) 1 calc PR B 2
C33 C 0.19861(9) 0.57496(6) 1.03820(19) 0.0159(3) Uani 1 1 d . . .
C34 C 0.25456(9) 0.59228(6) 1.17036(19) 0.0172(3) Uani 1 1 d . . .
H34A H 0.2698 0.6269 1.1759 0.021 Uiso 1 1 calc R . .
C35 C 0.28826(9) 0.56012(6) 1.2933(2) 0.0187(3) Uani 1 1 d . . .
H35A H 0.3260 0.5731 1.3817 0.022 Uiso 1 1 calc R . .
C36 C 0.26788(9) 0.50866(6) 1.2905(2) 0.0185(3) Uani 1 1 d . . .
C37 C 0.21365(11) 0.49110(6) 1.1563(2) 0.0233(4) Uani 1 1 d . . .
H37A H 0.1999 0.4562 1.1491 0.028 Uiso 1 1 calc R . .
C38 C 0.17929(10) 0.52349(6) 1.0329(2) 0.0218(4) Uani 1 1 d . . .
H38A H 0.1421 0.5104 0.9437 0.026 Uiso 1 1 calc R . .
C39 C 0.30504(11) 0.47515(7) 1.4327(2) 0.0249(4) Uani 1 1 d . . .
C40 C 0.27503(19) 0.42084(8) 1.4102(3) 0.0541(7) Uani 1 1 d . . .
H40A H 0.2177 0.4204 1.3990 0.081 Uiso 1 1 calc R . .
H40B H 0.3006 0.4005 1.5026 0.081 Uiso 1 1 calc R . .
H40C H 0.2875 0.4066 1.3146 0.081 Uiso 1 1 calc R . .
C41 C 0.28409(12) 0.49616(8) 1.5827(2) 0.0301(4) Uani 1 1 d . . .
H41A H 0.2267 0.4947 1.5706 0.045 Uiso 1 1 calc R . .
H41B H 0.3020 0.5314 1.5988 0.045 Uiso 1 1 calc R . .
H41C H 0.3102 0.4758 1.6745 0.045 Uiso 1 1 calc R . .
C42 C 0.39531(13) 0.47567(11) 1.4563(3) 0.0491(7) Uani 1 1 d . . .
H42A H 0.4093 0.4628 1.3604 0.074 Uiso 1 1 calc R . .
H42B H 0.4194 0.4541 1.5467 0.074 Uiso 1 1 calc R . .
H42C H 0.4149 0.5104 1.4767 0.074 Uiso 1 1 calc R . .
C1S C 0.53327(17) 0.54303(16) 1.0796(4) 0.0742(11) Uani 1 1 d . . .
H1S H 0.5559 0.5727 1.1338 0.089 Uiso 1 1 calc R . .
C2S C 0.45911(18) 0.52651(17) 1.0933(4) 0.0771(12) Uani 1 1 d . . .
H2S H 0.4314 0.5446 1.1579 0.092 Uiso 1 1 calc R . .
C3S C 0.42602(17) 0.48383(17) 1.0129(4) 0.0758(11) Uani 1 1 d . . .
H3S H 0.3751 0.4728 1.0211 0.091 Uiso 1 1 calc R . .
C4S C 0.05128(14) 0.53866(8) 0.5643(3) 0.0394(5) Uani 1 1 d . . .
H4S H 0.0865 0.5652 0.6083 0.047 Uiso 1 1 calc R . .
C5S C -0.00881(13) 0.52503(8) 0.6346(2) 0.0355(5) Uani 1 1 d . . .
H5S H -0.0150 0.5422 0.7273 0.043 Uiso 1 1 calc R . .
C6S C -0.06029(13) 0.48639(8) 0.5706(2) 0.0360(5) Uani 1 1 d . . .
H6S H -0.1018 0.4771 0.6193 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 '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
C17 N1 C18 123.00(14) . .
C17 N1 H1N 118.5 . .
C18 N1 H1N 118.5 . .
C14 N2 C15 122.77(15) . .
C14 N2 H2N 118.6 . .
C15 N2 H2N 118.6 . .
C2 C1 C20 116.66(15) . .
C2 C1 C21 121.19(15) . .
C20 C1 C21 122.14(15) . .
C1 C2 C3 123.93(15) . .
C1 C2 H2A 118.0 . .
C3 C2 H2A 118.0 . .
C2 C3 C18 117.45(15) . .
C2 C3 C4 120.42(14) . .
C18 C3 C4 122.12(14) . .
C5 C4 C3 111.25(13) . .
C5 C4 C26 108.96(13) . .
C3 C4 C26 109.17(13) . .
C5 C4 C25 108.91(13) . .
C3 C4 C25 109.42(13) . .
C26 C4 C25 109.10(13) . .
C6 C5 C17 116.95(14) . .
C6 C5 C4 120.11(14) . .
C17 C5 C4 122.94(14) . .
C5 C6 C7 125.02(16) . .
C5 C6 H6A 117.5 . .
C7 C6 H6A 117.5 . .
C6 C7 C15 116.56(15) . .
C6 C7 C8 120.18(15) . .
C15 C7 C8 123.19(14) . .
C7 C8 C9 111.04(14) . .
C7 C8 C28 109.83(13) . .
C9 C8 C28 109.29(13) . .
C7 C8 C27 108.14(13) . .
C9 C8 C27 109.36(13) . .
C28 C8 C27 109.15(14) . .
C14 C9 C10 117.81(15) . .
C14 C9 C8 122.10(15) . .
C10 C9 C8 120.09(15) . .
C11 C10 C9 123.47(17) . .
C11 C10 H10A 118.3 . .
C9 C10 H10A 118.3 . .
C10 C11 C12 116.93(16) . .
C10 C11 C29 121.06(18) . .
C12 C11 C29 122.01(16) . .
C13 C12 C11 121.45(16) . .
C13 C12 H12A 119.3 . .
C11 C12 H12A 119.3 . .
C12 C13 C14 120.43(17) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
N2 C14 C9 121.03(15) . .
N2 C14 C13 119.06(16) . .
C9 C14 C13 119.90(16) . .
N2 C15 C16 119.51(15) . .
N2 C15 C7 119.47(15) . .
C16 C15 C7 121.01(14) . .
C15 C16 C17 119.83(15) . .
C15 C16 C33 120.96(14) . .
C17 C16 C33 119.18(14) . .
N1 C17 C5 119.86(14) . .
N1 C17 C16 119.52(14) . .
C5 C17 C16 120.62(15) . .
N1 C18 C19 119.48(15) . .
N1 C18 C3 120.65(15) . .
C19 C18 C3 119.88(15) . .
C20 C19 C18 120.84(16) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C1 121.23(16) . .
C19 C20 H20A 119.4 . .
C1 C20 H20A 119.4 . .
C23D C21 C22 136.5(3) . .
C23D C21 C23 55.5(3) . .
C22 C21 C23 110.23(19) . .
C23D C21 C1 112.2(3) . .
C22 C21 C1 111.16(17) . .
C23 C21 C1 112.15(16) . .
C23D C21 C24D 112.3(4) . .
C22 C21 C24D 43.7(3) . .
C23 C21 C24D 133.7(3) . .
C1 C21 C24D 113.4(3) . .
C23D C21 C24 53.0(3) . .
C22 C21 C24 108.9(2) . .
C23 C21 C24 106.4(2) . .
C1 C21 C24 107.82(16) . .
C24D C21 C24 66.9(3) . .
C23D C21 C22D 109.3(4) . .
C22 C21 C22D 60.8(3) . .
C23 C21 C22D 55.9(3) . .
C1 C21 C22D 106.8(2) . .
C24D C21 C22D 102.3(4) . .
C24 C21 C22D 145.2(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C21 C22D H22D 109.5 . .
C21 C22D H22E 109.5 . .
H22D C22D H22E 109.5 . .
C21 C22D H22F 109.5 . .
H22D C22D H22F 109.5 . .
H22E C22D H22F 109.5 . .
C21 C23D H23D 109.5 . .
C21 C23D H23E 109.5 . .
H23D C23D H23E 109.5 . .
C21 C23D H23F 109.5 . .
H23D C23D H23F 109.5 . .
H23E C23D H23F 109.5 . .
C21 C24D H24D 109.5 . .
C21 C24D H24E 109.5 . .
H24D C24D H24E 109.5 . .
C21 C24D H24F 109.5 . .
H24D C24D H24F 109.5 . .
H24E C24D H24F 109.5 . .
C4 C25 H25A 109.5 . .
C4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C4 C26 H26A 109.5 . .
C4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 H27A 109.5 . .
C8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C8 C28 H28A 109.5 . .
C8 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C8 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C29 C32D 122.9(3) . .
C31 C29 C11 113.3(2) . .
C32D C29 C11 119.3(3) . .
C31 C29 C32 113.4(3) . .
C32D C29 C32 30.8(3) . .
C11 C29 C32 107.2(2) . .
C31 C29 C30 112.1(3) . .
C32D C29 C30 74.3(4) . .
C11 C29 C30 105.16(18) . .
C32 C29 C30 104.9(2) . .
C31 C29 C30D 63.5(3) . .
C32D C29 C30D 111.6(4) . .
C11 C29 C30D 112.4(2) . .
C32 C29 C30D 137.5(2) . .
C30 C29 C30D 50.6(2) . .
C31 C29 C31D 33.6(3) . .
C32D C29 C31D 104.7(3) . .
C11 C29 C31D 109.9(2) . .
C32 C29 C31D 84.1(3) . .
C30 C29 C31D 139.2(3) . .
C30D C29 C31D 96.1(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
C29 C30D H30D 109.5 . .
C29 C30D H30E 109.5 . .
H30D C30D H30E 109.5 . .
C29 C30D H30F 109.5 . .
H30D C30D H30F 109.5 . .
H30E C30D H30F 109.5 . .
C29 C31D H31D 109.5 . .
C29 C31D H31E 109.5 . .
H31D C31D H31E 109.5 . .
C29 C31D H31F 109.5 . .
H31D C31D H31F 109.5 . .
H31E C31D H31F 109.5 . .
C29 C32D H32D 109.5 . .
C29 C32D H32E 109.5 . .
H32D C32D H32E 109.5 . .
C29 C32D H32F 109.5 . .
H32D C32D H32F 109.5 . .
H32E C32D H32F 109.5 . .
C34 C33 C38 117.48(15) . .
C34 C33 C16 120.37(14) . .
C38 C33 C16 122.09(15) . .
C35 C34 C33 121.40(15) . .
C35 C34 H34A 119.3 . .
C33 C34 H34A 119.3 . .
C34 C35 C36 121.43(15) . .
C34 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C37 C36 C35 117.11(15) . .
C37 C36 C39 123.72(15) . .
C35 C36 C39 119.17(15) . .
C38 C37 C36 121.50(16) . .
C38 C37 H37A 119.2 . .
C36 C37 H37A 119.2 . .
C37 C38 C33 121.04(15) . .
C37 C38 H38A 119.5 . .
C33 C38 H38A 119.5 . .
C40 C39 C36 111.89(16) . .
C40 C39 C41 107.88(17) . .
C36 C39 C41 109.54(14) . .
C40 C39 C42 109.56(19) . .
C36 C39 C42 109.12(15) . .
C41 C39 C42 108.81(18) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C3S C1S C2S 119.9(4) 3_667 .
C3S C1S H1S 120.0 3_667 .
C2S C1S H1S 120.0 . .
C3S C2S C1S 119.9(4) . .
C3S C2S H2S 120.0 . .
C1S C2S H2S 120.0 . .
C2S C3S C1S 120.2(3) . 3_667
C2S C3S H3S 119.9 . .
C1S C3S H3S 119.9 3_667 .
C5S C4S C6S 119.8(2) . 3_566
C5S C4S H4S 120.1 . .
C6S C4S H4S 120.1 3_566 .
C4S C5S C6S 120.14(19) . .
C4S C5S H5S 119.9 . .
C6S C5S H5S 119.9 . .
C4S C6S C5S 120.0(2) 3_566 .
C4S C6S H6S 120.0 3_566 .
C5S C6S H6S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C17 1.383(2) .
N1 C18 1.391(2) .
N1 H1N 0.8800 .
N2 C14 1.388(2) .
N2 C15 1.3913(19) .
N2 H2N 0.8800 .
C1 C2 1.392(2) .
C1 C20 1.399(2) .
C1 C21 1.536(2) .
C2 C3 1.400(2) .
C2 H2A 0.9500 .
C3 C18 1.400(2) .
C3 C4 1.532(2) .
C4 C5 1.530(2) .
C4 C26 1.542(2) .
C4 C25 1.548(2) .
C5 C6 1.383(2) .
C5 C17 1.404(2) .
C6 C7 1.394(2) .
C6 H6A 0.9500 .
C7 C15 1.406(2) .
C7 C8 1.527(2) .
C8 C9 1.532(2) .
C8 C28 1.545(2) .
C8 C27 1.550(2) .
C9 C14 1.396(2) .
C9 C10 1.399(2) .
C10 C11 1.397(2) .
C10 H10A 0.9500 .
C11 C12 1.398(3) .
C11 C29 1.533(3) .
C12 C13 1.380(3) .
C12 H12A 0.9500 .
C13 C14 1.407(2) .
C13 H13A 0.9500 .
C15 C16 1.396(2) .
C16 C17 1.409(2) .
C16 C33 1.496(2) .
C18 C19 1.396(2) .
C19 C20 1.383(2) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C23D 1.444(7) .
C21 C22 1.496(3) .
C21 C23 1.525(3) .
C21 C24D 1.546(7) .
C21 C24 1.566(3) .
C21 C22D 1.606(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C22D H22D 0.9800 .
C22D H22E 0.9800 .
C22D H22F 0.9800 .
C23D H23D 0.9800 .
C23D H23E 0.9800 .
C23D H23F 0.9800 .
C24D H24D 0.9800 .
C24D H24E 0.9800 .
C24D H24F 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.401(4) .
C29 C32D 1.420(5) .
C29 C32 1.569(4) .
C29 C30 1.571(4) .
C29 C30D 1.625(5) .
C29 C31D 1.682(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C30D H30D 0.9800 .
C30D H30E 0.9800 .
C30D H30F 0.9800 .
C31D H31D 0.9800 .
C31D H31E 0.9800 .
C31D H31F 0.9800 .
C32D H32D 0.9800 .
C32D H32E 0.9800 .
C32D H32F 0.9800 .
C33 C34 1.396(2) .
C33 C38 1.398(2) .
C34 C35 1.382(2) .
C34 H34A 0.9500 .
C35 C36 1.403(2) .
C35 H35A 0.9500 .
C36 C37 1.395(2) .
C36 C39 1.533(2) .
C37 C38 1.391(2) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.523(3) .
C39 C41 1.534(3) .
C39 C42 1.536(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C1S C3S 1.384(5) 3_667
C1S C2S 1.393(4) .
C1S H1S 0.9500 .
C2S C3S 1.379(6) .
C2S H2S 0.9500 .
C3S C1S 1.384(5) 3_667
C3S H3S 0.9500 .
C4S C5S 1.375(3) .
C4S C6S 1.385(3) 3_566
C4S H4S 0.9500 .
C5S C6S 1.385(3) .
C5S H5S 0.9500 .
C6S C4S 1.385(3) 3_566
C6S H6S 0.9500 .
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_4
C20 C1 C2 C3 0.0(3) . .
C21 C1 C2 C3 178.61(15) . .
C1 C2 C3 C18 0.4(3) . .
C1 C2 C3 C4 -178.31(15) . .
C2 C3 C4 C5 177.22(14) . .
C18 C3 C4 C5 -1.5(2) . .
C2 C3 C4 C26 56.94(19) . .
C18 C3 C4 C26 -121.74(16) . .
C2 C3 C4 C25 -62.40(19) . .
C18 C3 C4 C25 118.92(16) . .
C3 C4 C5 C6 -177.46(14) . .
C26 C4 C5 C6 -57.05(19) . .
C25 C4 C5 C6 61.86(19) . .
C3 C4 C5 C17 2.4(2) . .
C26 C4 C5 C17 122.81(16) . .
C25 C4 C5 C17 -118.28(17) . .
C17 C5 C6 C7 0.2(3) . .
C4 C5 C6 C7 -179.94(15) . .
C5 C6 C7 C15 -0.3(3) . .
C5 C6 C7 C8 176.84(15) . .
C6 C7 C8 C9 176.57(14) . .
C15 C7 C8 C9 -6.5(2) . .
C6 C7 C8 C28 55.6(2) . .
C15 C7 C8 C28 -127.45(16) . .
C6 C7 C8 C27 -63.4(2) . .
C15 C7 C8 C27 113.53(17) . .
C7 C8 C9 C14 5.9(2) . .
C28 C8 C9 C14 127.24(17) . .
C27 C8 C9 C14 -113.34(18) . .
C7 C8 C9 C10 -174.91(14) . .
C28 C8 C9 C10 -53.6(2) . .
C27 C8 C9 C10 65.8(2) . .
C14 C9 C10 C11 0.5(3) . .
C8 C9 C10 C11 -178.70(15) . .
C9 C10 C11 C12 0.5(3) . .
C9 C10 C11 C29 -179.75(16) . .
C10 C11 C12 C13 -0.7(3) . .
C29 C11 C12 C13 179.48(17) . .
C11 C12 C13 C14 0.0(3) . .
C15 N2 C14 C9 -3.5(3) . .
C15 N2 C14 C13 177.08(15) . .
C10 C9 C14 N2 179.36(15) . .
C8 C9 C14 N2 -1.5(2) . .
C10 C9 C14 C13 -1.2(2) . .
C8 C9 C14 C13 177.99(15) . .
C12 C13 C14 N2 -179.59(16) . .
C12 C13 C14 C9 1.0(3) . .
C14 N2 C15 C16 -178.33(15) . .
C14 N2 C15 C7 3.0(2) . .
C6 C7 C15 N2 179.53(15) . .
C8 C7 C15 N2 2.5(2) . .
C6 C7 C15 C16 0.8(2) . .
C8 C7 C15 C16 -176.22(15) . .
N2 C15 C16 C17 -179.94(15) . .
C7 C15 C16 C17 -1.3(2) . .
N2 C15 C16 C33 2.0(2) . .
C7 C15 C16 C33 -179.34(15) . .
C18 N1 C17 C5 -4.2(2) . .
C18 N1 C17 C16 176.45(15) . .
C6 C5 C17 N1 -179.94(15) . .
C4 C5 C17 N1 0.2(2) . .
C6 C5 C17 C16 -0.6(2) . .
C4 C5 C17 C16 179.56(14) . .
C15 C16 C17 N1 -179.52(14) . .
C33 C16 C17 N1 -1.4(2) . .
C15 C16 C17 C5 1.1(2) . .
C33 C16 C17 C5 179.23(14) . .
C17 N1 C18 C19 -175.21(15) . .
C17 N1 C18 C3 5.1(2) . .
C2 C3 C18 N1 179.21(15) . .
C4 C3 C18 N1 -2.1(2) . .
C2 C3 C18 C19 -0.4(2) . .
C4 C3 C18 C19 178.29(15) . .
N1 C18 C19 C20 -179.64(16) . .
C3 C18 C19 C20 0.0(3) . .
C18 C19 C20 C1 0.5(3) . .
C2 C1 C20 C19 -0.5(3) . .
C21 C1 C20 C19 -179.05(16) . .
C2 C1 C21 C23D -116.6(4) . .
C20 C1 C21 C23D 61.9(4) . .
C2 C1 C21 C22 59.2(2) . .
C20 C1 C21 C22 -122.3(2) . .
C2 C1 C21 C23 -176.91(18) . .
C20 C1 C21 C23 1.6(3) . .
C2 C1 C21 C24D 11.8(4) . .
C20 C1 C21 C24D -169.7(3) . .
C2 C1 C21 C24 -60.1(2) . .
C20 C1 C21 C24 118.4(2) . .
C2 C1 C21 C22D 123.7(3) . .
C20 C1 C21 C22D -57.8(4) . .
C10 C11 C29 C31 16.4(4) . .
C12 C11 C29 C31 -163.8(3) . .
C10 C11 C29 C32D 173.4(4) . .
C12 C11 C29 C32D -6.9(5) . .
C10 C11 C29 C32 142.3(2) . .
C12 C11 C29 C32 -37.9(3) . .
C10 C11 C29 C30 -106.4(2) . .
C12 C11 C29 C30 73.4(2) . .
C10 C11 C29 C30D -53.3(3) . .
C12 C11 C29 C30D 126.5(3) . .
C10 C11 C29 C31D 52.5(3) . .
C12 C11 C29 C31D -127.8(3) . .
C15 C16 C33 C34 75.7(2) . .
C17 C16 C33 C34 -102.41(18) . .
C15 C16 C33 C38 -107.27(19) . .
C17 C16 C33 C38 74.6(2) . .
C38 C33 C34 C35 -1.6(2) . .
C16 C33 C34 C35 175.62(15) . .
C33 C34 C35 C36 0.2(3) . .
C34 C35 C36 C37 1.6(2) . .
C34 C35 C36 C39 -177.94(15) . .
C35 C36 C37 C38 -2.0(2) . .
C39 C36 C37 C38 177.49(16) . .
C36 C37 C38 C33 0.7(3) . .
C34 C33 C38 C37 1.1(2) . .
C16 C33 C38 C37 -176.00(15) . .
C37 C36 C39 C40 -0.5(3) . .
C35 C36 C39 C40 178.95(18) . .
C37 C36 C39 C41 -120.10(18) . .
C35 C36 C39 C41 59.4(2) . .
C37 C36 C39 C42 120.9(2) . .
C35 C36 C39 C42 -59.6(2) . .
C3S C1S C2S C3S -0.8(5) 3_667 .
C1S C2S C3S C1S 0.8(5) . 3_667
C6S C4S C5S C6S -0.1(3) 3_566 .
C4S C5S C6S C4S 0.1(3) . 3_566
