#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:18:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178429 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/50/4025023.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_4025023
loop_
_publ_author_name
'Norbert Grzegorzek'
'Miłosz Pawlicki'
'Lechosław Latos-Grażyński'
_publ_section_title
;
Regioselective Amination of Carbaporpholactone and N-Confused Porphyrin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8547
_journal_page_last               8553
_journal_paper_doi               10.1021/jo901508v
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C56 H55 N5'
_chemical_formula_weight         798.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.86(3)
_cell_angle_beta                 79.25(3)
_cell_angle_gamma                75.07(3)
_cell_formula_units_Z            2
_cell_length_a                   9.964(2)
_cell_length_b                   14.502(3)
_cell_length_c                   16.876(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2264.9(8)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 1995-2003)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type
'Oxford Diffraction KM4 Xcalibur PX κ-geometry diffractometer'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23601
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.54
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.8801
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0567
_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)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                4513
_reflns_number_total             8677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901508v_si_001.cif
_cod_data_source_block           NGMPLLG
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4025023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N24 N 0.7729(3) 0.13374(16) 0.18372(13) 0.0326(6) Uani 1 1 d . . .
H24 H 0.7720 0.0952 0.2329 0.039 Uiso 1 1 calc R . .
N22 N 0.7089(2) -0.02760(16) 0.43992(13) 0.0315(6) Uani 1 1 d . . .
N23 N 0.7248(2) -0.05635(16) 0.25896(13) 0.0323(6) Uani 1 1 d . . .
N2 N 0.8480(3) 0.28761(19) 0.36149(15) 0.0467(7) Uani 1 1 d . . .
N25 N 0.6366(3) 0.12090(18) 0.34047(13) 0.0373(6) Uani 1 1 d . . .
C156 C 0.8621(3) -0.0774(2) -0.00087(16) 0.0337(7) Uani 1 1 d . . .
H156 H 0.9350 -0.1081 0.0323 0.040 Uiso 1 1 calc R . .
C14 C 0.7189(3) -0.0593(2) 0.17809(16) 0.0311(7) Uani 1 1 d . . .
C12 C 0.6655(3) -0.1986(2) 0.25262(16) 0.0362(7) Uani 1 1 d . . .
H12 H 0.6390 -0.2596 0.2703 0.043 Uiso 1 1 calc R . .
C16 C 0.7630(3) 0.1061(2) 0.11254(15) 0.0307(7) Uani 1 1 d . . .
C20 C 0.8009(3) 0.2803(2) 0.22538(16) 0.0343(7) Uani 1 1 d . . .
C151 C 0.7517(3) -0.0066(2) 0.02580(15) 0.0293(6) Uani 1 1 d . . .
C4 C 0.7601(3) 0.1594(2) 0.44396(16) 0.0352(7) Uani 1 1 d . . .
C10 C 0.7035(3) -0.1769(2) 0.39117(16) 0.0342(7) Uani 1 1 d . . .
C52 C 0.7018(3) 0.1614(2) 0.63477(16) 0.0345(7) Uani 1 1 d . . .
H52 H 0.6124 0.1912 0.6175 0.041 Uiso 1 1 calc R . .
C201 C 0.8473(3) 0.3739(2) 0.19270(16) 0.0353(7) Uani 1 1 d . . .
C51 C 0.7975(3) 0.0982(2) 0.59083(16) 0.0319(7) Uani 1 1 d . . .
C13 C 0.6820(3) -0.1485(2) 0.17488(16) 0.0348(7) Uani 1 1 d . . .
H13 H 0.6716 -0.1678 0.1269 0.042 Uiso 1 1 calc R . .
C15 C 0.7437(3) 0.0150(2) 0.10868(16) 0.0300(6) Uani 1 1 d . . .
C55 C 0.9605(3) 0.0760(2) 0.68755(17) 0.0393(7) Uani 1 1 d . . .
H55 H 1.0500 0.0465 0.7048 0.047 Uiso 1 1 calc R . .
C154 C 0.7621(3) -0.0616(2) -0.12565(16) 0.0355(7) Uani 1 1 d . . .
C19 C 0.7844(3) 0.2293(2) 0.16752(15) 0.0308(7) Uani 1 1 d . . .
C18 C 0.7822(3) 0.2640(2) 0.08053(16) 0.0336(7) Uani 1 1 d . . .
H18 H 0.7875 0.3279 0.0509 0.040 Uiso 1 1 calc R . .
C11 C 0.6957(3) -0.1422(2) 0.30523(16) 0.0324(7) Uani 1 1 d . . .
C202 C 0.9637(3) 0.3819(2) 0.13290(17) 0.0372(7) Uani 1 1 d . . .
H202 H 1.0132 0.3266 0.1106 0.045 Uiso 1 1 calc R . .
C3 C 0.8329(3) 0.2355(2) 0.43677(16) 0.0380(7) Uani 1 1 d . . .
H3 H 0.8665 0.2468 0.4818 0.046 Uiso 1 1 calc R . .
C9 C 0.7279(3) -0.1272(2) 0.44721(16) 0.0352(7) Uani 1 1 d . . .
C53 C 0.7362(3) 0.1816(2) 0.70464(17) 0.0363(7) Uani 1 1 d . . .
H53 H 0.6693 0.2251 0.7341 0.044 Uiso 1 1 calc R . .
C5 C 0.7627(3) 0.0827(2) 0.51312(16) 0.0330(7) Uani 1 1 d . . .
C54 C 0.8654(3) 0.1395(2) 0.73161(16) 0.0342(7) Uani 1 1 d . . .
C155 C 0.8675(3) -0.1044(2) -0.07555(16) 0.0359(7) Uani 1 1 d . . .
H155 H 0.9445 -0.1528 -0.0926 0.043 Uiso 1 1 calc R . .
C26 C 0.5937(3) 0.0420(2) 0.40199(17) 0.0380(7) Uani 1 1 d . . .
H26A H 0.5459 0.0072 0.3762 0.046 Uiso 1 1 calc R . .
H26B H 0.5252 0.0695 0.4455 0.046 Uiso 1 1 calc R . .
C206 C 0.7783(3) 0.4565(2) 0.22480(17) 0.0388(7) Uani 1 1 d . . .
H206 H 0.6993 0.4533 0.2659 0.047 Uiso 1 1 calc R . .
C6 C 0.7516(3) -0.0098(2) 0.50856(16) 0.0337(7) Uani 1 1 d . . .
C56 C 0.9271(3) 0.0547(2) 0.61845(17) 0.0400(8) Uani 1 1 d . . .
H56 H 0.9934 0.0101 0.5898 0.048 Uiso 1 1 calc R . .
C7 C 0.7975(3) -0.1018(2) 0.55966(16) 0.0384(8) Uani 1 1 d . . .
H7 H 0.8313 -0.1127 0.6110 0.046 Uiso 1 1 calc R . .
C1 C 0.7839(3) 0.2467(2) 0.31209(17) 0.0364(7) Uani 1 1 d . . .
C57 C 0.9034(3) 0.1619(2) 0.80674(17) 0.0436(8) Uani 1 1 d . . .
H57A H 0.9944 0.1800 0.7929 0.065 Uiso 1 1 calc R . .
H57B H 0.9087 0.1040 0.8516 0.065 Uiso 1 1 calc R . .
H57C H 0.8317 0.2160 0.8243 0.065 Uiso 1 1 calc R . .
C27 C 0.5147(3) 0.1833(2) 0.30130(18) 0.0451(8) Uani 1 1 d . . .
H27A H 0.4738 0.1440 0.2768 0.068 Uiso 1 1 calc R . .
H27B H 0.5447 0.2357 0.2582 0.068 Uiso 1 1 calc R . .
H27C H 0.4446 0.2117 0.3429 0.068 Uiso 1 1 calc R . .
C101 C 0.6959(4) -0.2806(2) 0.42818(17) 0.0423(8) Uani 1 1 d . . .
C205 C 0.8238(3) 0.5434(2) 0.19729(18) 0.0420(8) Uani 1 1 d . . .
H205 H 0.7750 0.5987 0.2198 0.050 Uiso 1 1 calc R . .
C21 C 0.7245(3) 0.1707(2) 0.36403(16) 0.0354(7) Uani 1 1 d . . .
C203 C 1.0085(3) 0.4682(2) 0.10548(17) 0.0404(8) Uani 1 1 d . . .
H203 H 1.0874 0.4715 0.0643 0.048 Uiso 1 1 calc R . .
C17 C 0.7712(3) 0.1895(2) 0.04718(16) 0.0339(7) Uani 1 1 d . . .
H17 H 0.7694 0.1926 -0.0095 0.041 Uiso 1 1 calc R . .
C152 C 0.6489(3) 0.0397(2) -0.02565(17) 0.0369(7) Uani 1 1 d . . .
H152 H 0.5745 0.0905 -0.0099 0.044 Uiso 1 1 calc R . .
C153 C 0.6544(3) 0.0119(2) -0.10068(16) 0.0384(8) Uani 1 1 d . . .
H153 H 0.5832 0.0439 -0.1348 0.046 Uiso 1 1 calc R . .
C204 C 0.9395(4) 0.5507(2) 0.13738(18) 0.0410(8) Uani 1 1 d . . .
C8 C 0.7847(3) -0.1720(2) 0.52259(17) 0.0406(8) Uani 1 1 d . . .
H8 H 0.8098 -0.2403 0.5436 0.049 Uiso 1 1 calc R . .
C157 C 0.7637(4) -0.0954(2) -0.20383(17) 0.0484(9) Uani 1 1 d . . .
H15A H 0.8609 -0.1177 -0.2276 0.073 Uiso 1 1 calc R . .
H15B H 0.7159 -0.0413 -0.2434 0.073 Uiso 1 1 calc R . .
H15C H 0.7155 -0.1493 -0.1911 0.073 Uiso 1 1 calc R . .
C102 C 0.5955(4) -0.3023(2) 0.49545(18) 0.0478(9) Uani 1 1 d . . .
H102 H 0.5266 -0.2506 0.5141 0.057 Uiso 1 1 calc R . .
C207 C 0.9874(4) 0.6463(2) 0.1076(2) 0.0543(9) Uani 1 1 d . . .
H20A H 1.0896 0.6333 0.1043 0.081 Uiso 1 1 calc R . .
H20B H 0.9438 0.6894 0.1463 0.081 Uiso 1 1 calc R . .
H20C H 0.9596 0.6777 0.0529 0.081 Uiso 1 1 calc R . .
C105 C 0.7946(5) -0.3587(2) 0.4017(2) 0.0660(12) Uani 1 1 d . . .
H105 H 0.8630 -0.3465 0.3554 0.079 Uiso 1 1 calc R . .
C103 C 0.5946(5) -0.3987(3) 0.5358(2) 0.0676(12) Uani 1 1 d . . .
H103 H 0.5243 -0.4114 0.5809 0.081 Uiso 1 1 calc R . .
C104 C 0.6944(6) -0.4755(3) 0.5110(2) 0.0870(16) Uani 1 1 d . . .
C107 C 0.6965(7) -0.5789(3) 0.5592(3) 0.135(3) Uani 1 1 d . . .
H10A H 0.7905 -0.6099 0.5743 0.203 Uiso 1 1 calc R . .
H10B H 0.6718 -0.6163 0.5250 0.203 Uiso 1 1 calc R . .
H10C H 0.6286 -0.5774 0.6092 0.203 Uiso 1 1 calc R . .
C106 C 0.7932(6) -0.4541(3) 0.4428(2) 0.0966(18) Uani 1 1 d . . .
H106 H 0.8612 -0.5062 0.4240 0.116 Uiso 1 1 calc R . .
C63 C 0.4866(9) 0.5772(5) 0.0977(5) 0.092(3) Uani 0.779(6) 1 d P A 1
C62 C 0.5291(6) 0.6793(4) 0.0853(4) 0.0710(18) Uani 0.779(6) 1 d P A 1
C65 C 0.3565(10) 0.4551(5) 0.1843(6) 0.125(3) Uani 0.779(6) 1 d P A 1
C64 C 0.3836(10) 0.5585(6) 0.1863(6) 0.108(3) Uani 0.779(6) 1 d P A 1
C66 C 0.2465(10) 0.4318(6) 0.2631(5) 0.134(3) Uani 0.779(6) 1 d P A 1
C61 C 0.6311(6) 0.7021(4) 0.0039(4) 0.0729(17) Uani 0.779(6) 1 d P A 1
C67 C 0.582(3) 0.621(2) 0.0197(17) 0.113(9) Uiso 0.221(6) 1 d P A 2
C68 C 0.615(2) 0.7037(17) -0.0533(16) 0.091(7) Uiso 0.221(6) 1 d P A 2
C69 C 0.485(3) 0.618(2) 0.1019(14) 0.057(7) Uiso 0.221(6) 1 d P A 2
C70 C 0.313(4) 0.491(3) 0.247(3) 0.158(14) Uiso 0.221(6) 1 d P A 2
C71 C 0.417(3) 0.5357(19) 0.1532(16) 0.055(6) Uiso 0.221(6) 1 d P A 2
C72 C 0.0773(15) 0.3697(10) 0.3359(9) 0.043(4) Uiso 0.221(6) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C19 N24 C16 111.1(2) . . ?
C9 N22 C6 109.4(2) . . ?
C9 N22 C26 122.1(2) . . ?
C6 N22 C26 119.0(2) . . ?
C11 N23 C14 105.3(2) . . ?
C3 N2 C1 106.0(2) . . ?
C21 N25 C26 116.4(2) . . ?
C21 N25 C27 115.9(2) . . ?
C26 N25 C27 109.6(2) . . ?
C151 C156 C155 121.1(3) . . ?
N23 C14 C15 124.8(2) . . ?
N23 C14 C13 110.4(2) . . ?
C15 C14 C13 124.8(2) . . ?
C13 C12 C11 107.3(3) . . ?
N24 C16 C15 125.2(2) . . ?
N24 C16 C17 106.1(2) . . ?
C15 C16 C17 128.7(2) . . ?
C19 C20 C1 125.0(3) . . ?
C19 C20 C201 117.7(2) . . ?
C1 C20 C201 117.3(2) . . ?
C156 C151 C152 118.1(2) . . ?
C156 C151 C15 119.6(2) . . ?
C152 C151 C15 122.3(3) . . ?
C5 C4 C21 132.2(3) . . ?
C5 C4 C3 121.2(2) . . ?
C21 C4 C3 104.9(2) . . ?
C9 C10 C11 127.8(3) . . ?
C9 C10 C101 113.6(2) . . ?
C11 C10 C101 118.5(2) . . ?
C51 C52 C53 120.3(3) . . ?
C202 C201 C206 117.5(3) . . ?
C202 C201 C20 122.3(3) . . ?
C206 C201 C20 120.1(3) . . ?
C52 C51 C56 118.4(3) . . ?
C52 C51 C5 119.6(3) . . ?
C56 C51 C5 122.0(3) . . ?
C12 C13 C14 106.8(2) . . ?
C16 C15 C14 124.7(2) . . ?
C16 C15 C151 118.1(2) . . ?
C14 C15 C151 117.2(2) . . ?
C54 C55 C56 121.1(3) . . ?
C153 C154 C155 117.8(3) . . ?
C153 C154 C157 121.2(3) . . ?
C155 C154 C157 121.0(3) . . ?
N24 C19 C20 126.2(2) . . ?
N24 C19 C18 106.0(2) . . ?
C20 C19 C18 127.7(3) . . ?
C17 C18 C19 108.6(2) . . ?
N23 C11 C10 126.0(2) . . ?
N23 C11 C12 110.2(2) . . ?
C10 C11 C12 123.7(3) . . ?
C203 C202 C201 121.6(3) . . ?
N2 C3 C4 113.1(2) . . ?
N22 C9 C10 128.3(2) . . ?
N22 C9 C8 106.1(2) . . ?
C10 C9 C8 125.5(3) . . ?
C54 C53 C52 121.4(3) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 C51 119.6(2) . . ?
C4 C5 C51 117.9(3) . . ?
C53 C54 C55 118.0(3) . . ?
C53 C54 C57 121.6(3) . . ?
C55 C54 C57 120.4(3) . . ?
C154 C155 C156 121.2(3) . . ?
N25 C26 N22 113.6(2) . . ?
C205 C206 C201 120.8(3) . . ?
C5 C6 N22 122.4(2) . . ?
C5 C6 C7 130.1(3) . . ?
N22 C6 C7 106.8(2) . . ?
C55 C56 C51 120.8(3) . . ?
C8 C7 C6 108.2(3) . . ?
C21 C1 C20 132.5(3) . . ?
C21 C1 N2 108.7(2) . . ?
C20 C1 N2 118.5(3) . . ?
C102 C101 C105 117.7(3) . . ?
C102 C101 C10 120.3(3) . . ?
C105 C101 C10 121.8(3) . . ?
C204 C205 C206 121.2(3) . . ?
C1 C21 C4 107.1(3) . . ?
C1 C21 N25 125.6(2) . . ?
C4 C21 N25 127.2(3) . . ?
C202 C203 C204 121.0(3) . . ?
C18 C17 C16 108.2(2) . . ?
C151 C152 C153 120.6(3) . . ?
C154 C153 C152 121.1(3) . . ?
C205 C204 C203 117.9(3) . . ?
C205 C204 C207 120.6(3) . . ?
C203 C204 C207 121.5(3) . . ?
C7 C8 C9 109.4(3) . . ?
C101 C102 C103 121.3(4) . . ?
C106 C105 C101 120.4(4) . . ?
C104 C103 C102 120.9(4) . . ?
C103 C104 C106 117.9(4) . . ?
C103 C104 C107 119.9(4) . . ?
C106 C104 C107 122.2(5) . . ?
C105 C106 C104 121.7(4) . . ?
C62 C63 C64 108.9(6) . . ?
C61 C62 C63 112.8(5) . . ?
C66 C65 C64 105.1(8) . . ?
C65 C64 C63 99.5(8) . . ?
C69 C67 C68 135(2) . . ?
C71 C69 C67 129(2) . . ?
C69 C71 C70 148(2) . . ?
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
N24 C19 1.375(3) . ?
N24 C16 1.383(3) . ?
N22 C9 1.385(4) . ?
N22 C6 1.406(3) . ?
N22 C26 1.452(4) . ?
N23 C11 1.368(3) . ?
N23 C14 1.388(3) . ?
N2 C3 1.314(3) . ?
N2 C1 1.446(4) . ?
N25 C21 1.430(4) . ?
N25 C26 1.441(4) . ?
N25 C27 1.474(4) . ?
C156 C151 1.388(4) . ?
C156 C155 1.396(4) . ?
C14 C15 1.416(4) . ?
C14 C13 1.450(4) . ?
C12 C13 1.338(4) . ?
C12 C11 1.459(4) . ?
C16 C15 1.402(4) . ?
C16 C17 1.432(4) . ?
C20 C19 1.416(4) . ?
C20 C1 1.417(4) . ?
C20 C201 1.492(4) . ?
C151 C152 1.395(4) . ?
C151 C15 1.490(3) . ?
C4 C5 1.401(4) . ?
C4 C21 1.419(4) . ?
C4 C3 1.439(4) . ?
C10 C9 1.408(4) . ?
C10 C11 1.424(4) . ?
C10 C101 1.495(4) . ?
C52 C51 1.384(4) . ?
C52 C53 1.402(4) . ?
C201 C202 1.397(4) . ?
C201 C206 1.398(4) . ?
C51 C56 1.395(4) . ?
C51 C5 1.498(3) . ?
C55 C54 1.386(4) . ?
C55 C56 1.392(4) . ?
C154 C153 1.387(4) . ?
C154 C155 1.394(4) . ?
C154 C157 1.512(4) . ?
C19 C18 1.433(3) . ?
C18 C17 1.369(4) . ?
C202 C203 1.381(4) . ?
C9 C8 1.427(4) . ?
C53 C54 1.383(4) . ?
C5 C6 1.395(4) . ?
C54 C57 1.517(4) . ?
C206 C205 1.393(4) . ?
C6 C7 1.416(4) . ?
C7 C8 1.361(4) . ?
C1 C21 1.415(4) . ?
C101 C102 1.397(4) . ?
C101 C105 1.400(5) . ?
C205 C204 1.392(4) . ?
C203 C204 1.395(4) . ?
C152 C153 1.408(4) . ?
C204 C207 1.520(4) . ?
C102 C103 1.399(4) . ?
C105 C106 1.391(5) . ?
C103 C104 1.381(6) . ?
C104 C106 1.396(6) . ?
C104 C107 1.518(5) . ?
C63 C62 1.597(9) . ?
C63 C64 1.654(13) . ?
C62 C61 1.568(9) . ?
C65 C66 1.585(13) . ?
C65 C64 1.601(11) . ?
C67 C69 1.53(4) . ?
C67 C68 1.55(3) . ?
C69 C71 1.52(3) . ?
C70 C71 1.79(5) . ?
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
C11 N23 C14 C15 -179.4(3) . . . . ?
C11 N23 C14 C13 1.3(3) . . . . ?
C19 N24 C16 C15 -176.9(3) . . . . ?
C19 N24 C16 C17 1.0(3) . . . . ?
C155 C156 C151 C152 -2.4(4) . . . . ?
C155 C156 C151 C15 175.4(3) . . . . ?
C19 C20 C201 C202 -50.2(4) . . . . ?
C1 C20 C201 C202 126.5(3) . . . . ?
C19 C20 C201 C206 133.1(3) . . . . ?
C1 C20 C201 C206 -50.2(4) . . . . ?
C53 C52 C51 C56 0.8(4) . . . . ?
C53 C52 C51 C5 -175.9(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
N23 C14 C13 C12 0.2(3) . . . . ?
C15 C14 C13 C12 -179.1(3) . . . . ?
N24 C16 C15 C14 6.0(5) . . . . ?
C17 C16 C15 C14 -171.5(3) . . . . ?
N24 C16 C15 C151 -173.1(3) . . . . ?
C17 C16 C15 C151 9.4(5) . . . . ?
N23 C14 C15 C16 -7.1(5) . . . . ?
C13 C14 C15 C16 172.0(3) . . . . ?
N23 C14 C15 C151 172.0(3) . . . . ?
C13 C14 C15 C151 -8.9(4) . . . . ?
C156 C151 C15 C16 112.3(3) . . . . ?
C152 C151 C15 C16 -70.1(4) . . . . ?
C156 C151 C15 C14 -66.9(4) . . . . ?
C152 C151 C15 C14 110.8(3) . . . . ?
C16 N24 C19 C20 -177.9(3) . . . . ?
C16 N24 C19 C18 -0.3(3) . . . . ?
C1 C20 C19 N24 -11.7(5) . . . . ?
C201 C20 C19 N24 164.8(3) . . . . ?
C1 C20 C19 C18 171.3(3) . . . . ?
C201 C20 C19 C18 -12.3(5) . . . . ?
N24 C19 C18 C17 -0.6(3) . . . . ?
C20 C19 C18 C17 176.9(3) . . . . ?
C14 N23 C11 C10 173.2(3) . . . . ?
C14 N23 C11 C12 -2.2(3) . . . . ?
C9 C10 C11 N23 7.1(5) . . . . ?
C101 C10 C11 N23 -168.0(3) . . . . ?
C9 C10 C11 C12 -178.0(3) . . . . ?
C101 C10 C11 C12 6.9(5) . . . . ?
C13 C12 C11 N23 2.4(4) . . . . ?
C13 C12 C11 C10 -173.2(3) . . . . ?
C206 C201 C202 C203 -0.8(4) . . . . ?
C20 C201 C202 C203 -177.6(3) . . . . ?
C1 N2 C3 C4 -0.4(4) . . . . ?
C5 C4 C3 N2 164.7(3) . . . . ?
C21 C4 C3 N2 -2.2(4) . . . . ?
C6 N22 C9 C10 -177.6(3) . . . . ?
C26 N22 C9 C10 36.6(5) . . . . ?
C6 N22 C9 C8 -0.3(3) . . . . ?
C26 N22 C9 C8 -146.2(3) . . . . ?
C11 C10 C9 N22 21.1(5) . . . . ?
C101 C10 C9 N22 -163.6(3) . . . . ?
C11 C10 C9 C8 -155.6(3) . . . . ?
C101 C10 C9 C8 19.6(5) . . . . ?
C51 C52 C53 C54 0.0(4) . . . . ?
C21 C4 C5 C6 12.2(5) . . . . ?
C3 C4 C5 C6 -150.6(3) . . . . ?
C21 C4 C5 C51 -176.1(3) . . . . ?
C3 C4 C5 C51 21.1(4) . . . . ?
C52 C51 C5 C6 -117.2(3) . . . . ?
C56 C51 C5 C6 66.2(4) . . . . ?
C52 C51 C5 C4 70.8(4) . . . . ?
C56 C51 C5 C4 -105.7(3) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C52 C53 C54 C57 179.4(3) . . . . ?
C56 C55 C54 C53 -0.3(4) . . . . ?
C56 C55 C54 C57 180.0(3) . . . . ?
C153 C154 C155 C156 2.8(4) . . . . ?
C157 C154 C155 C156 -176.1(3) . . . . ?
C151 C156 C155 C154 -0.4(4) . . . . ?
C21 N25 C26 N22 -50.2(3) . . . . ?
C27 N25 C26 N22 175.8(2) . . . . ?
C9 N22 C26 N25 -130.4(3) . . . . ?
C6 N22 C26 N25 86.8(3) . . . . ?
C202 C201 C206 C205 0.6(4) . . . . ?
C20 C201 C206 C205 177.4(3) . . . . ?
C4 C5 C6 N22 -13.3(5) . . . . ?
C51 C5 C6 N22 175.1(3) . . . . ?
C4 C5 C6 C7 155.9(3) . . . . ?
C51 C5 C6 C7 -15.7(5) . . . . ?
C9 N22 C6 C5 171.1(3) . . . . ?
C26 N22 C6 C5 -41.8(4) . . . . ?
C9 N22 C6 C7 -0.3(3) . . . . ?
C26 N22 C6 C7 146.8(3) . . . . ?
C54 C55 C56 C51 1.1(5) . . . . ?
C52 C51 C56 C55 -1.3(4) . . . . ?
C5 C51 C56 C55 175.2(3) . . . . ?
C5 C6 C7 C8 -169.7(3) . . . . ?
N22 C6 C7 C8 0.8(3) . . . . ?
C19 C20 C1 C21 -13.6(6) . . . . ?
C201 C20 C1 C21 169.9(3) . . . . ?
C19 C20 C1 N2 159.4(3) . . . . ?
C201 C20 C1 N2 -17.1(4) . . . . ?
C3 N2 C1 C21 2.8(3) . . . . ?
C3 N2 C1 C20 -171.7(3) . . . . ?
C9 C10 C101 C102 59.2(4) . . . . ?
C11 C10 C101 C102 -125.0(3) . . . . ?
C9 C10 C101 C105 -115.5(3) . . . . ?
C11 C10 C101 C105 60.3(4) . . . . ?
C201 C206 C205 C204 -0.3(5) . . . . ?
C20 C1 C21 C4 169.3(3) . . . . ?
N2 C1 C21 C4 -4.2(3) . . . . ?
C20 C1 C21 N25 -15.0(6) . . . . ?
N2 C1 C21 N25 171.5(3) . . . . ?
C5 C4 C21 C1 -161.0(3) . . . . ?
C3 C4 C21 C1 3.8(3) . . . . ?
C5 C4 C21 N25 23.3(6) . . . . ?
C3 C4 C21 N25 -171.8(3) . . . . ?
C26 N25 C21 C1 176.7(3) . . . . ?
C27 N25 C21 C1 -52.2(4) . . . . ?
C26 N25 C21 C4 -8.5(4) . . . . ?
C27 N25 C21 C4 122.7(3) . . . . ?
C201 C202 C203 C204 0.7(5) . . . . ?
C19 C18 C17 C16 1.3(4) . . . . ?
N24 C16 C17 C18 -1.4(3) . . . . ?
C15 C16 C17 C18 176.4(3) . . . . ?
C156 C151 C152 C153 2.8(4) . . . . ?
C15 C151 C152 C153 -174.9(3) . . . . ?
C155 C154 C153 C152 -2.4(4) . . . . ?
C157 C154 C153 C152 176.5(3) . . . . ?
C151 C152 C153 C154 -0.4(4) . . . . ?
C206 C205 C204 C203 0.2(5) . . . . ?
C206 C205 C204 C207 179.6(3) . . . . ?
C202 C203 C204 C205 -0.4(5) . . . . ?
C202 C203 C204 C207 -179.8(3) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
N22 C9 C8 C7 0.9(4) . . . . ?
C10 C9 C8 C7 178.2(3) . . . . ?
C105 C101 C102 C103 0.8(5) . . . . ?
C10 C101 C102 C103 -174.1(3) . . . . ?
C102 C101 C105 C106 -1.3(5) . . . . ?
C10 C101 C105 C106 173.5(4) . . . . ?
C101 C102 C103 C104 0.9(6) . . . . ?
C102 C103 C104 C106 -2.1(6) . . . . ?
C102 C103 C104 C107 176.2(4) . . . . ?
C101 C105 C106 C104 0.2(7) . . . . ?
C103 C104 C106 C105 1.6(7) . . . . ?
C107 C104 C106 C105 -176.7(4) . . . . ?
C64 C63 C62 C61 178.2(5) . . . . ?
C66 C65 C64 C63 -175.0(5) . . . . ?
C62 C63 C64 C65 180.0(5) . . . . ?
C68 C67 C69 C71 153(3) . . . . ?
C67 C69 C71 C70 175(4) . . . . ?
